8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C28H25ClN8O — CID 134196405

About 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196405) has the molecular formula C28H25ClN8O and a molecular weight of 525.02 g/mol. Its IUPAC name is 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196405
• Molecular Formula: C28H25ClN8O
• Molecular Weight: 525.02 g/mol
• Exact Mass: 524.18
• IUPAC Name: 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)(O)[C@H](Nc1c(C#N)cnc2c(Cl)cc(NC(c3cccnc3)c3cn[nH]n3)cc12)c1ccccc1
• InChI: InChI=1S/C28H25ClN8O/c1-28(2,38)27(17-7-4-3-5-8-17)35-24-19(13-30)15-32-26-21(24)11-20(12-22(26)29)34-25(23-16-33-37-36-23)18-9-6-10-31-14-18/h3-12,14-16,25,27,34,38H,1-2H3,(H,32,35)(H,33,36,37)/t25?,27-/m1/s1
• InChIKey: AYXWNNZRZHOMML-ZCJYOONXSA-N
• XLogP: 5.40
• TPSA: 135.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.02
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196405) is 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is CC(C)(O)[C@H](Nc1c(C#N)cnc2c(Cl)cc(NC(c3cccnc3)c3cn[nH]n3)cc12)c1ccccc1.

What is the InChIKey of 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is AYXWNNZRZHOMML-ZCJYOONXSA-N. The full InChI is InChI=1S/C28H25ClN8O/c1-28(2,38)27(17-7-4-3-5-8-17)35-24-19(13-30)15-32-26-21(24)11-20(12-22(26)29)34-25(23-16-33-37-36-23)18-9-6-10-31-14-18/h3-12,14-16,25,27,34,38H,1-2H3,(H,32,35)(H,33,36,37)/t25?,27-/m1/s1.

What are the key properties of 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 525.02 g/mol, XLogP of 5.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).