8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile

C29H27ClN4O — CID 158378930

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile (PubChem CID 158378930) has the molecular formula C29H27ClN4O and a molecular weight of 483.02 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile
• PubChem CID: 158378930
• Molecular Formula: C29H27ClN4O
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.19
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile
• SMILES: C#C[C@@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cccc2c(=O)n(C)ccc12
• InChI: InChI=1S/C29H27ClN4O/c1-6-19(21-8-7-9-23-22(21)10-11-34(5)28(23)35)12-18-13-24-26(33-17-29(2,3)4)20(15-31)16-32-27(24)25(30)14-18/h1,7-11,13-14,16,19H,12,17H2,2-5H3,(H,32,33)/t19-/m0/s1
• InChIKey: ZHJZOLWDKGHAMB-IBGZPJMESA-N
• XLogP: 6.03
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.02
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile (CID 158378930) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile is C#C[C@@H](Cc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cccc2c(=O)n(C)ccc12.

What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile?

The InChIKey is ZHJZOLWDKGHAMB-IBGZPJMESA-N. The full InChI is InChI=1S/C29H27ClN4O/c1-6-19(21-8-7-9-23-22(21)10-11-34(5)28(23)35)12-18-13-24-26(33-17-29(2,3)4)20(15-31)16-32-27(24)25(30)14-18/h1,7-11,13-14,16,19H,12,17H2,2-5H3,(H,32,33)/t19-/m0/s1.

What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile?

8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile has a molecular weight of 483.02 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[(2R)-2-(2-methyl-1-oxoisoquinolin-5-yl)but-3-ynyl]quinoline-3-carbonitrile is sourced from PubChem (CID 158378930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).