5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid

C32H35ClN4O4 — CID 123222304

About 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid

5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid (PubChem CID 123222304) has the molecular formula C32H35ClN4O4 and a molecular weight of 575.11 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
• PubChem CID: 123222304
• Molecular Formula: C32H35ClN4O4
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.23
• IUPAC Name: 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
• SMILES: COC1C=CC(N2CCN(C(=O)c3ccc4nc(-c5ccc(Cl)cc5)c(CCCCC(=O)O)nc4c3)CC2)=CC1C
• InChI: InChI=1S/C32H35ClN4O4/c1-21-19-25(12-14-29(21)41-2)36-15-17-37(18-16-36)32(40)23-9-13-26-28(20-23)34-27(5-3-4-6-30(38)39)31(35-26)22-7-10-24(33)11-8-22/h7-14,19-21,29H,3-6,15-18H2,1-2H3,(H,38,39)
• InChIKey: CKCVEPGSUCUMMV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid?

The IUPAC name of 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid (CID 123222304) is 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid.

What is the SMILES notation for 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid?

The canonical SMILES for 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid is COC1C=CC(N2CCN(C(=O)c3ccc4nc(-c5ccc(Cl)cc5)c(CCCCC(=O)O)nc4c3)CC2)=CC1C.

What is the InChIKey of 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid?

The InChIKey is CKCVEPGSUCUMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O4/c1-21-19-25(12-14-29(21)41-2)36-15-17-37(18-16-36)32(40)23-9-13-26-28(20-23)34-27(5-3-4-6-30(38)39)31(35-26)22-7-10-24(33)11-8-22/h7-14,19-21,29H,3-6,15-18H2,1-2H3,(H,38,39).

What are the key properties of 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid?

5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid has a molecular weight of 575.11 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 123222304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).