6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

C33H29Cl3N8O2 — CID 155314583

About 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314583) has the molecular formula C33H29Cl3N8O2 and a molecular weight of 676.01 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314583
• Molecular Formula: C33H29Cl3N8O2
• Molecular Weight: 676.01 g/mol
• Exact Mass: 674.15
• IUPAC Name: 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(N[C@@H](c3ccc(Cl)cc3)c3cn(C4CCN(C5COC5)CC4)nn3)cc(Cl)cc2c1Nc1ccc(O)c(Cl)c1
• InChI: InChI=1S/C33H29Cl3N8O2/c34-21-3-1-19(2-4-21)32(29-16-44(42-41-29)24-7-9-43(10-8-24)25-17-46-18-25)40-28-12-22(35)11-26-31(20(14-37)15-38-33(26)28)39-23-5-6-30(45)27(36)13-23/h1-6,11-13,15-16,24-25,32,40,45H,7-10,17-18H2,(H,38,39)/t32-/m0/s1
• InChIKey: IITYQRSHQGOBFZ-YTTGMZPUSA-N
• XLogP: 7.34
• TPSA: 124.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.01
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 155314583) is 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(N[C@@H](c3ccc(Cl)cc3)c3cn(C4CCN(C5COC5)CC4)nn3)cc(Cl)cc2c1Nc1ccc(O)c(Cl)c1.

What is the InChIKey of 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is IITYQRSHQGOBFZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H29Cl3N8O2/c34-21-3-1-19(2-4-21)32(29-16-44(42-41-29)24-7-9-43(10-8-24)25-17-46-18-25)40-28-12-22(35)11-26-31(20(14-37)15-38-33(26)28)39-23-5-6-30(45)27(36)13-23/h1-6,11-13,15-16,24-25,32,40,45H,7-10,17-18H2,(H,38,39)/t32-/m0/s1.

What are the key properties of 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 676.01 g/mol, XLogP of 7.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3-chloro-4-hydroxyanilino)-8-[[(S)-(4-chlorophenyl)-[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).