4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C36H33N7O — CID 172553406

IUPAC4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H]1CCCN(Cc2cc3c4c(cccc4c2)N(c2cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n2)C3=O)C1
InChIInChI=1S/C36H33N7O/c1-22-5-4-12-42(19-22)20-24-13-26-6-3-7-32-34(26)30(15-24)36(44)43(32)33-17-27(16-31(39-33)25-9-10-25)28-11-8-23(18-37)14-29(28)35-40-38-21-41(35)2/h3,6-8,11,13-17,21-22,25H,4-5,9-10,12,19-20H2,1-2H3/t22-/m0/s1
InChIKeyYSQWFPAFDBOFFV-QFIPXVFZSA-N
MW579.71 g/mol
LogP6.97
Rot. Bonds6

About 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 172553406) has the molecular formula C36H33N7O and a molecular weight of 579.71 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID172553406
Molecular FormulaC36H33N7O
Molecular Weight579.71 g/mol
Exact Mass579.27
IUPAC Name4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H]1CCCN(Cc2cc3c4c(cccc4c2)N(c2cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n2)C3=O)C1
InChIInChI=1S/C36H33N7O/c1-22-5-4-12-42(19-22)20-24-13-26-6-3-7-32-34(26)30(15-24)36(44)43(32)33-17-27(16-31(39-33)25-9-10-25)28-11-8-23(18-37)14-29(28)35-40-38-21-41(35)2/h3,6-8,11,13-17,21-22,25H,4-5,9-10,12,19-20H2,1-2H3/t22-/m0/s1
InChIKeyYSQWFPAFDBOFFV-QFIPXVFZSA-N
XLogP6.97
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Related Compounds

4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165411376
4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515524
3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
CID 171102168
3-[2-(but-3-ynylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515966
4-[2-cyclopropyl-6-[5-[[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165411413
4-[2-cyclopropyl-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165410801
4-[2-cyclopropyl-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165411190
4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165411221
4-[2-[5-[(1S)-1-(cyclobutylmethylamino)ethyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165410839
4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile
CID 172608533
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole
CID 166557504
4-[2-cyclopropyl-6-[3-oxo-5-[(2-propan-2-yloxyethylamino)methyl]-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165410849

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 172553406) is 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is C[C@H]1CCCN(Cc2cc3c4c(cccc4c2)N(c2cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n2)C3=O)C1.
What is the InChIKey of 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is YSQWFPAFDBOFFV-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H33N7O/c1-22-5-4-12-42(19-22)20-24-13-26-6-3-7-32-34(26)30(15-24)36(44)43(32)33-17-27(16-31(39-33)25-9-10-25)28-11-8-23(18-37)14-29(28)35-40-38-21-41(35)2/h3,6-8,11,13-17,21-22,25H,4-5,9-10,12,19-20H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 579.71 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 172553406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).