8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile

C36H38Cl2N8 — CID 155314761

About 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile (PubChem CID 155314761) has the molecular formula C36H38Cl2N8 and a molecular weight of 653.66 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[(2-methylphenyl)methylamino]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-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile
• PubChem CID: 155314761
• Molecular Formula: C36H38Cl2N8
• Molecular Weight: 653.66 g/mol
• Exact Mass: 652.26
• IUPAC Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile
• SMILES: Cc1ccccc1CNc1c(C#N)cnc2c(N[C@@H](c3ccc(Cl)cc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12
• InChI: InChI=1S/C36H38Cl2N8/c1-23-7-5-6-8-25(23)20-40-33-26(19-39)21-41-35-30(33)17-28(38)18-31(35)42-34(24-9-11-27(37)12-10-24)32-22-46(44-43-32)29-13-15-45(16-14-29)36(2,3)4/h5-12,17-18,21-22,29,34,42H,13-16,20H2,1-4H3,(H,40,41)/t34-/m0/s1
• InChIKey: NKRKYVRIDWSPPS-UMSFTDKQSA-N
• XLogP: 8.56
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.66
LogP ≤ 5	8.56
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-[(2-methylphenyl)methylamino]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-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile (CID 155314761) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[(2-methylphenyl)methylamino]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-[(2-methylphenyl)methylamino]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-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile is Cc1ccccc1CNc1c(C#N)cnc2c(N[C@@H](c3ccc(Cl)cc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12.

What is the InChIKey of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile?

The InChIKey is NKRKYVRIDWSPPS-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H38Cl2N8/c1-23-7-5-6-8-25(23)20-40-33-26(19-39)21-41-35-30(33)17-28(38)18-31(35)42-34(24-9-11-27(37)12-10-24)32-22-46(44-43-32)29-13-15-45(16-14-29)36(2,3)4/h5-12,17-18,21-22,29,34,42H,13-16,20H2,1-4H3,(H,40,41)/t34-/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-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile?

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile has a molecular weight of 653.66 g/mol, XLogP of 8.56, 8 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-[(2-methylphenyl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).