8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile

C24H21ClN8O2 — CID 162234338

About 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile (PubChem CID 162234338) has the molecular formula C24H21ClN8O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 162234338
• Molecular Formula: C24H21ClN8O2
• Molecular Weight: 488.94 g/mol
• Exact Mass: 488.15
• IUPAC Name: 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cocn3)cc2c1N[C@H](CO)c1ccccc1
• InChI: InChI=1S/C24H21ClN8O2/c25-18-7-16(30-24(19-10-29-33-32-19)21-12-35-13-28-21)6-17-22(15(8-26)9-27-23(17)18)31-20(11-34)14-4-2-1-3-5-14/h1-7,9-10,12-13,20,24,29-30,32-34H,11H2,(H,27,31)/t20-,24-/m1/s1
• InChIKey: ZVWAQCDGGZJSRI-HYBUGGRVSA-N
• XLogP: 3.50
• TPSA: 143.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.94
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile (CID 162234338) is 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cocn3)cc2c1N[C@H](CO)c1ccccc1.

What is the InChIKey of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile?

The InChIKey is ZVWAQCDGGZJSRI-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H21ClN8O2/c25-18-7-16(30-24(19-10-29-33-32-19)21-12-35-13-28-21)6-17-22(15(8-26)9-27-23(17)18)31-20(11-34)14-4-2-1-3-5-14/h1-7,9-10,12-13,20,24,29-30,32-34H,11H2,(H,27,31)/t20-,24-/m1/s1.

What are the key properties of 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile?

8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile has a molecular weight of 488.94 g/mol, XLogP of 3.50, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(1,3-oxazol-4-yl)methyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 162234338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).