4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile

C37H43ClN4O2 — CID 166981464

About 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile

4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile (PubChem CID 166981464) has the molecular formula C37H43ClN4O2 and a molecular weight of 611.23 g/mol. Its IUPAC name is 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
• PubChem CID: 166981464
• Molecular Formula: C37H43ClN4O2
• Molecular Weight: 611.23 g/mol
• Exact Mass: 610.31
• IUPAC Name: 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CCC(/C=C4/CCCNCC4)CC3)ccc2C1=O
• InChI: InChI=1S/C37H43ClN4O2/c1-36(2)34(37(3,4)35(36)44-29-15-12-27(22-39)31(38)21-29)42-23-32-30(33(42)43)16-14-28(41-32)13-11-24-7-9-26(10-8-24)20-25-6-5-18-40-19-17-25/h12,14-16,20-21,24,26,34-35,40H,5-10,17-19,23H2,1-4H3/b25-20-
• InChIKey: GXPSVMLWMYVAQO-QQTULTPQSA-N
• XLogP: 7.30
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.23
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

The IUPAC name of 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile (CID 166981464) is 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile.

What is the SMILES notation for 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

The canonical SMILES for 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CCC(/C=C4/CCCNCC4)CC3)ccc2C1=O.

What is the InChIKey of 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

The InChIKey is GXPSVMLWMYVAQO-QQTULTPQSA-N. The full InChI is InChI=1S/C37H43ClN4O2/c1-36(2)34(37(3,4)35(36)44-29-15-12-27(22-39)31(38)21-29)42-23-32-30(33(42)43)16-14-28(41-32)13-11-24-7-9-26(10-8-24)20-25-6-5-18-40-19-17-25/h12,14-16,20-21,24,26,34-35,40H,5-10,17-19,23H2,1-4H3/b25-20-.

What are the key properties of 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile?

4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile has a molecular weight of 611.23 g/mol, XLogP of 7.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile is sourced from PubChem (CID 166981464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).