2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile

C32H37N3O2 — CID 166981002

About 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile

2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile (PubChem CID 166981002) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
• PubChem CID: 166981002
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
• SMILES: Cc1cc(OC2C(C)(C)C(N3Cc4nc(C#CC5CCC(C)CC5)ccc4C3=O)C2(C)C)ccc1C#N
• InChI: InChI=1S/C32H37N3O2/c1-20-7-9-22(10-8-20)11-13-24-14-16-26-27(34-24)19-35(28(26)36)29-31(3,4)30(32(29,5)6)37-25-15-12-23(18-33)21(2)17-25/h12,14-17,20,22,29-30H,7-10,19H2,1-6H3
• InChIKey: MGEDXEQGJVPFIF-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 66.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

The IUPAC name of 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile (CID 166981002) is 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile.

What is the SMILES notation for 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile is Cc1cc(OC2C(C)(C)C(N3Cc4nc(C#CC5CCC(C)CC5)ccc4C3=O)C2(C)C)ccc1C#N.

What is the InChIKey of 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

The InChIKey is MGEDXEQGJVPFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-20-7-9-22(10-8-20)11-13-24-14-16-26-27(34-24)19-35(28(26)36)29-31(3,4)30(32(29,5)6)37-25-15-12-23(18-33)21(2)17-25/h12,14-17,20,22,29-30H,7-10,19H2,1-6H3.

What are the key properties of 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile?

2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile has a molecular weight of 495.67 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile is sourced from PubChem (CID 166981002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).