8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile

C34H33Cl3N8 — CID 155314800

About 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile (PubChem CID 155314800) has the molecular formula C34H33Cl3N8 and a molecular weight of 660.05 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile
• PubChem CID: 155314800
• Molecular Formula: C34H33Cl3N8
• Molecular Weight: 660.05 g/mol
• Exact Mass: 658.19
• IUPAC Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5cccc(Cl)c5Cl)c(C#N)cnc34)c3ccccc3)nn2)CC1
• InChI: InChI=1S/C34H33Cl3N8/c1-34(2,3)44-14-12-24(13-15-44)45-20-29(42-43-45)32(21-8-5-4-6-9-21)41-28-17-23(35)16-25-31(22(18-38)19-39-33(25)28)40-27-11-7-10-26(36)30(27)37/h4-11,16-17,19-20,24,32,41H,12-15H2,1-3H3,(H,39,40)/t32-/m0/s1
• InChIKey: ROHLKIPNFWISCR-YTTGMZPUSA-N
• XLogP: 9.04
• 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	660.05
LogP ≤ 5	9.04
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]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile?

The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile (CID 155314800) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(Nc5cccc(Cl)c5Cl)c(C#N)cnc34)c3ccccc3)nn2)CC1.

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

The InChIKey is ROHLKIPNFWISCR-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H33Cl3N8/c1-34(2,3)44-14-12-24(13-15-44)45-20-29(42-43-45)32(21-8-5-4-6-9-21)41-28-17-23(35)16-25-31(22(18-38)19-39-33(25)28)40-27-11-7-10-26(36)30(27)37/h4-11,16-17,19-20,24,32,41H,12-15H2,1-3H3,(H,39,40)/t32-/m0/s1.

What are the key properties of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile?

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile has a molecular weight of 660.05 g/mol, XLogP of 9.04, 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]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).