65A

4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one

Created:	2016-01-26
Last modified:	2020-06-05

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1 entries where 65A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	16

2D diagram of 65A

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Chemical Component Summary
Name	4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Synonyms	BRD3937
Systematic Name (OpenEye OEToolkits)	4-(2-methoxyphenyl)-3,7,7-trimethyl-6,8-dihydro-1~{H}-pyrazolo[3,4-b]quinolin-5-one
Formula	C₂₀ H₂₁ N₃ O₂
Molecular Weight	335.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(C)c2c(c1ccccc1OC)c4C(=O)CC(C)(Cc4nc2nn3)C
SMILES	CACTVS	3.385	COc1ccccc1c2c3C(=O)CC(C)(C)Cc3nc4[nH]nc(C)c24
SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(c3c(nc2[nH]n1)CC(CC3=O)(C)C)c4ccccc4OC
Canonical SMILES	CACTVS	3.385	COc1ccccc1c2c3C(=O)CC(C)(C)Cc3nc4[nH]nc(C)c24
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(c3c(nc2[nH]n1)CC(CC3=O)(C)C)c4ccccc4OC
InChI	InChI	1.03	InChI=1S/C20H21N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8H,9-10H2,1-4H3,(H,21,22,23)
InChIKey	InChI	1.03	VDLDHQANIGAJCG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	75648635

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.