87C

3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one

Created:2017-04-27
Last modified:  2018-03-07

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count2
Bond Count47
Aromatic Bond Count0
2D diagram of 87C

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Chemical Component Summary

Name3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one
Systematic Name (OpenEye OEToolkits)3-[2-oxidanylidene-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one
FormulaC16 H23 N3 O3
Molecular Weight305.372
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O[CH]1CCCN[CH]1CC(=O)CN2C=NC3=C(CCCC3)C2=O
SMILESOpenEye OEToolkits2.0.6C1CCC2=C(C1)C(=O)N(C=N2)CC(=O)CC3C(CCCN3)O
Canonical SMILESCACTVS3.385 O[C@@H]1CCCN[C@@H]1CC(=O)CN2C=NC3=C(CCCC3)C2=O
Canonical SMILESOpenEye OEToolkits2.0.6 C1CCC2=C(C1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C@@H](CCCN3)O
InChIInChI1.03 InChI=1S/C16H23N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h10,14-15,17,21H,1-9H2/t14-,15-/m1/s1
InChIKeyInChI1.03 ZMMDIKHKFCGQDK-HUUCEWRRSA-N

Related Resource References

Resource NameReference
PubChem 132451792