8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile

C35H42Cl2N8 — CID 155314458

About 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile (PubChem CID 155314458) has the molecular formula C35H42Cl2N8 and a molecular weight of 645.68 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile
• PubChem CID: 155314458
• Molecular Formula: C35H42Cl2N8
• Molecular Weight: 645.68 g/mol
• Exact Mass: 644.29
• IUPAC Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(NC5CCCCCC5)c(C#N)cnc34)c3ccc(Cl)cc3)nn2)CC1
• InChI: InChI=1S/C35H42Cl2N8/c1-35(2,3)44-16-14-28(15-17-44)45-22-31(42-43-45)33(23-10-12-25(36)13-11-23)41-30-19-26(37)18-29-32(24(20-38)21-39-34(29)30)40-27-8-6-4-5-7-9-27/h10-13,18-19,21-22,27-28,33,41H,4-9,14-17H2,1-3H3,(H,39,40)/t33-/m0/s1
• InChIKey: JGXIDCHTCANWIG-XIFFEERXSA-N
• XLogP: 8.78
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile?

The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile (CID 155314458) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile?

The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(NC5CCCCCC5)c(C#N)cnc34)c3ccc(Cl)cc3)nn2)CC1.

What is the InChIKey of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile?

The InChIKey is JGXIDCHTCANWIG-XIFFEERXSA-N. The full InChI is InChI=1S/C35H42Cl2N8/c1-35(2,3)44-16-14-28(15-17-44)45-22-31(42-43-45)33(23-10-12-25(36)13-11-23)41-30-19-26(37)18-29-32(24(20-38)21-39-34(29)30)40-27-8-6-4-5-7-9-27/h10-13,18-19,21-22,27-28,33,41H,4-9,14-17H2,1-3H3,(H,39,40)/t33-/m0/s1.

What are the key properties of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile?

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile has a molecular weight of 645.68 g/mol, XLogP of 8.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-(cycloheptylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).