8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C30H27ClN8O2 — CID 134196691

About 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134196691) has the molecular formula C30H27ClN8O2 and a molecular weight of 567.05 g/mol. Its IUPAC name is 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196691
• Molecular Formula: C30H27ClN8O2
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.19
• IUPAC Name: 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@@H](c3cccnc3)c3cn(C4COC4)nn3)cc2c1N[C@H](CCO)c1ccccc1
• InChI: InChI=1S/C30H27ClN8O2/c31-25-12-22(35-29(20-7-4-9-33-14-20)27-16-39(38-37-27)23-17-41-18-23)11-24-28(21(13-32)15-34-30(24)25)36-26(8-10-40)19-5-2-1-3-6-19/h1-7,9,11-12,14-16,23,26,29,35,40H,8,10,17-18H2,(H,34,36)/t26-,29+/m1/s1
• InChIKey: SYWDAJRCAMIVAG-UHSQPCAPSA-N
• XLogP: 5.05
• TPSA: 133.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 134196691) is 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@@H](c3cccnc3)c3cn(C4COC4)nn3)cc2c1N[C@H](CCO)c1ccccc1.

What is the InChIKey of 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is SYWDAJRCAMIVAG-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H27ClN8O2/c31-25-12-22(35-29(20-7-4-9-33-14-20)27-16-39(38-37-27)23-17-41-18-23)11-24-28(21(13-32)15-34-30(24)25)36-26(8-10-40)19-5-2-1-3-6-19/h1-7,9,11-12,14-16,23,26,29,35,40H,8,10,17-18H2,(H,34,36)/t26-,29+/m1/s1.

What are the key properties of 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 567.05 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).