70O

3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide

Created: 2016-08-08
Last modified:  2017-11-29

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count0
Bond Count72
Aromatic Bond Count16
2D diagram of 70O
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Chemical Component Summary

Name3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide
FormulaC27 H36 N4 O2
Molecular Weight448.6
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O
SMILESOpenEye OEToolkits2.0.5CC(C)(C)CCc1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)C4CCN(CC4)C
Canonical SMILESCACTVS3.385 CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O
Canonical SMILESOpenEye OEToolkits2.0.5 CC(C)(C)CCc1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)C4CCN(CC4)C
InChIInChI1.03 InChI=1S/C27H36N4O2/c1-27(2,3)13-10-23-21-16-22(25(32)17-24(21)29-28-23)26(33)31(5)20-8-6-18(7-9-20)19-11-14-30(4)15-12-19/h6-9,16-17,19,32H,10-15H2,1-5H3,(H,28,29)
InChIKeyInChI1.03 OSCVANVSCOABQQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3909490
PubChem 135567216, 137348549
ChEMBL CHEMBL3909490