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

C37H40Cl2N8 — CID 155314563

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

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 155314563) has the molecular formula C37H40Cl2N8 and a molecular weight of 667.69 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[[(2S)-2-phenylpropyl]amino]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-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314563
• Molecular Formula: C37H40Cl2N8
• Molecular Weight: 667.69 g/mol
• Exact Mass: 666.28
• IUPAC Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
• SMILES: C[C@H](CNc1c(C#N)cnc2c(N[C@@H](c3ccc(Cl)cc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12)c1ccccc1
• InChI: InChI=1S/C37H40Cl2N8/c1-24(25-8-6-5-7-9-25)21-41-34-27(20-40)22-42-36-31(34)18-29(39)19-32(36)43-35(26-10-12-28(38)13-11-26)33-23-47(45-44-33)30-14-16-46(17-15-30)37(2,3)4/h5-13,18-19,22-24,30,35,43H,14-17,21H2,1-4H3,(H,41,42)/t24-,35+/m1/s1
• InChIKey: GEQADINIYJFXMT-COOREUGTSA-N
• XLogP: 8.86
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.69
LogP ≤ 5	8.86
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-[[(2S)-2-phenylpropyl]amino]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-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile (CID 155314563) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[[(2S)-2-phenylpropyl]amino]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-[[(2S)-2-phenylpropyl]amino]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-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile is C[C@H](CNc1c(C#N)cnc2c(N[C@@H](c3ccc(Cl)cc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12)c1ccccc1.

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

The InChIKey is GEQADINIYJFXMT-COOREUGTSA-N. The full InChI is InChI=1S/C37H40Cl2N8/c1-24(25-8-6-5-7-9-25)21-41-34-27(20-40)22-42-36-31(34)18-29(39)19-32(36)43-35(26-10-12-28(38)13-11-26)33-23-47(45-44-33)30-14-16-46(17-15-30)37(2,3)4/h5-13,18-19,22-24,30,35,43H,14-17,21H2,1-4H3,(H,41,42)/t24-,35+/m1/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-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile?

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 667.69 g/mol, XLogP of 8.86, 9 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-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).