4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile

C31H34ClN7OS — CID 101452325

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile (PubChem CID 101452325) has the molecular formula C31H34ClN7OS and a molecular weight of 588.18 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
• PubChem CID: 101452325
• Molecular Formula: C31H34ClN7OS
• Molecular Weight: 588.18 g/mol
• Exact Mass: 587.22
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
• SMILES: Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(N4CCCCC4)c(OCN4CCCCC4)cc23)cc1Cl
• InChI: InChI=1S/C31H34ClN7OS/c1-37-15-10-34-31(37)41-29-9-8-23(16-25(29)32)36-30-22(19-33)20-35-26-18-27(39-13-6-3-7-14-39)28(17-24(26)30)40-21-38-11-4-2-5-12-38/h8-10,15-18,20H,2-7,11-14,21H2,1H3,(H,35,36)
• InChIKey: INJFARWUCVTLRR-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 82.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.18
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile (CID 101452325) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(N4CCCCC4)c(OCN4CCCCC4)cc23)cc1Cl.

What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile?

The InChIKey is INJFARWUCVTLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7OS/c1-37-15-10-34-31(37)41-29-9-8-23(16-25(29)32)36-30-22(19-33)20-35-26-18-27(39-13-6-3-7-14-39)28(17-24(26)30)40-21-38-11-4-2-5-12-38/h8-10,15-18,20H,2-7,11-14,21H2,1H3,(H,35,36).

What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile?

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile has a molecular weight of 588.18 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 101452325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).