2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

C31H27N5O — CID 144955468

About 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 144955468) has the molecular formula C31H27N5O and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
• PubChem CID: 144955468
• Molecular Formula: C31H27N5O
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
• SMILES: C/C=C\C=C/c1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
• InChI: InChI=1S/C31H27N5O/c1-5-6-7-8-24-13-9-22(18-33-24)21-10-16-27-26(17-21)29-28(19-34-27)35(4)30(37)36(29)25-14-11-23(12-15-25)31(2,3)20-32/h5-19H,1-4H3/b6-5-,8-7-
• InChIKey: ORACOBOOSVQDSH-ISTTXYCBSA-N
• XLogP: 6.33
• TPSA: 76.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile (CID 144955468) is 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile is C/C=C\C=C/c1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1.

What is the InChIKey of 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?

The InChIKey is ORACOBOOSVQDSH-ISTTXYCBSA-N. The full InChI is InChI=1S/C31H27N5O/c1-5-6-7-8-24-13-9-22(18-33-24)21-10-16-27-26(17-21)29-28(19-34-27)35(4)30(37)36(29)25-14-11-23(12-15-25)31(2,3)20-32/h5-19H,1-4H3/b6-5-,8-7-.

What are the key properties of 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile?

2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 485.59 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 144955468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).