2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile

C30H35ClN6O — CID 56649672

About 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile

2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile (PubChem CID 56649672) has the molecular formula C30H35ClN6O and a molecular weight of 531.10 g/mol. Its IUPAC name is 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile
• PubChem CID: 56649672
• Molecular Formula: C30H35ClN6O
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile
• SMILES: CN(C)C1CCN(C(=O)c2ccc3c(n2)CCC2C3=NN(c3ccc(C#N)c(Cl)c3)C2C2CCCC2)CC1
• InChI: InChI=1S/C30H35ClN6O/c1-35(2)21-13-15-36(16-14-21)30(38)27-12-9-23-26(33-27)11-10-24-28(23)34-37(29(24)19-5-3-4-6-19)22-8-7-20(18-32)25(31)17-22/h7-9,12,17,19,21,24,29H,3-6,10-11,13-16H2,1-2H3
• InChIKey: BCGDSIBKINIBIS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 75.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile (CID 56649672) is 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile is CN(C)C1CCN(C(=O)c2ccc3c(n2)CCC2C3=NN(c3ccc(C#N)c(Cl)c3)C2C2CCCC2)CC1.

What is the InChIKey of 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile?

The InChIKey is BCGDSIBKINIBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O/c1-35(2)21-13-15-36(16-14-21)30(38)27-12-9-23-26(33-27)11-10-24-28(23)34-37(29(24)19-5-3-4-6-19)22-8-7-20(18-32)25(31)17-22/h7-9,12,17,19,21,24,29H,3-6,10-11,13-16H2,1-2H3.

What are the key properties of 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile?

2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile has a molecular weight of 531.10 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-cyclopentyl-7-[4-(dimethylamino)piperidine-1-carbonyl]-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]benzonitrile is sourced from PubChem (CID 56649672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).