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

C33H39ClN8O — CID 155314390

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

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile (PubChem CID 155314390) has the molecular formula C33H39ClN8O and a molecular weight of 599.18 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314390
• Molecular Formula: C33H39ClN8O
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.29
• IUPAC Name: 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(N[C@@H]5CCCOC5)c(C#N)cnc34)c3ccccc3)nn2)CC1
• InChI: InChI=1S/C33H39ClN8O/c1-33(2,3)41-13-11-26(12-14-41)42-20-29(39-40-42)31(22-8-5-4-6-9-22)38-28-17-24(34)16-27-30(23(18-35)19-36-32(27)28)37-25-10-7-15-43-21-25/h4-6,8-9,16-17,19-20,25-26,31,38H,7,10-15,21H2,1-3H3,(H,36,37)/t25-,31+/m1/s1
• InChIKey: RPQXIJDDGIQKQA-NJHZRGNWSA-N
• XLogP: 6.58
• TPSA: 103.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.18
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile (CID 155314390) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-[[(3R)-oxan-3-yl]amino]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-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(N[C@@H]5CCCOC5)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-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile?

The InChIKey is RPQXIJDDGIQKQA-NJHZRGNWSA-N. The full InChI is InChI=1S/C33H39ClN8O/c1-33(2,3)41-13-11-26(12-14-41)42-20-29(39-40-42)31(22-8-5-4-6-9-22)38-28-17-24(34)16-27-30(23(18-35)19-36-32(27)28)37-25-10-7-15-43-21-25/h4-6,8-9,16-17,19-20,25-26,31,38H,7,10-15,21H2,1-3H3,(H,36,37)/t25-,31+/m1/s1.

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

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile has a molecular weight of 599.18 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).