(3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one

C29H34ClN7O2 — CID 146322283

About (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one

(3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one (PubChem CID 146322283) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one.

Molecular Properties

• Compound Name: (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one
• PubChem CID: 146322283
• Molecular Formula: C29H34ClN7O2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.25
• IUPAC Name: (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one
• SMILES: C[C@@H]1C(=O)N(C)c2ccc(-c3nc(C(=O)N4CCN(C)CC4)nn3-c3ccc(Cl)cc3)cc2N1C1CCCC1
• InChI: InChI=1S/C29H34ClN7O2/c1-19-28(38)34(3)24-13-8-20(18-25(24)36(19)22-6-4-5-7-22)27-31-26(29(39)35-16-14-33(2)15-17-35)32-37(27)23-11-9-21(30)10-12-23/h8-13,18-19,22H,4-7,14-17H2,1-3H3/t19-/m1/s1
• InChIKey: IXFPFQLLCPAYHV-LJQANCHMSA-N
• XLogP: 4.09
• TPSA: 77.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?

The IUPAC name of (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one (CID 146322283) is (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one.

What is the SMILES notation for (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?

The canonical SMILES for (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one is C[C@@H]1C(=O)N(C)c2ccc(-c3nc(C(=O)N4CCN(C)CC4)nn3-c3ccc(Cl)cc3)cc2N1C1CCCC1.

What is the InChIKey of (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?

The InChIKey is IXFPFQLLCPAYHV-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-19-28(38)34(3)24-13-8-20(18-25(24)36(19)22-6-4-5-7-22)27-31-26(29(39)35-16-14-33(2)15-17-35)32-37(27)23-11-9-21(30)10-12-23/h8-13,18-19,22H,4-7,14-17H2,1-3H3/t19-/m1/s1.

What are the key properties of (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?

(3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one has a molecular weight of 548.09 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[2-(4-chlorophenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one is sourced from PubChem (CID 146322283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).