5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide

C33H36ClN5O2 — CID 67425371

About 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide

5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide (PubChem CID 67425371) has the molecular formula C33H36ClN5O2 and a molecular weight of 570.14 g/mol. Its IUPAC name is 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide
• PubChem CID: 67425371
• Molecular Formula: C33H36ClN5O2
• Molecular Weight: 570.14 g/mol
• Exact Mass: 569.26
• IUPAC Name: 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide
• SMILES: Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)C2C=CNC32)CC1
• InChI: InChI=1S/C33H36ClN5O2/c1-23-8-10-26(34)21-29(23)38-18-16-37(17-19-38)15-5-13-36-32(40)25-9-11-27-30(20-25)39(22-24-6-3-2-4-7-24)33(41)28-12-14-35-31(27)28/h2-4,6-12,14,20-21,28,31,35H,5,13,15-19,22H2,1H3,(H,36,40)
• InChIKey: MURPPVVQVOZGMG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.14
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide?

The IUPAC name of 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide (CID 67425371) is 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide.

What is the SMILES notation for 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide?

The canonical SMILES for 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide is Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)C2C=CNC32)CC1.

What is the InChIKey of 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide?

The InChIKey is MURPPVVQVOZGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O2/c1-23-8-10-26(34)21-29(23)38-18-16-37(17-19-38)15-5-13-36-32(40)25-9-11-27-30(20-25)39(22-24-6-3-2-4-7-24)33(41)28-12-14-35-31(27)28/h2-4,6-12,14,20-21,28,31,35H,5,13,15-19,22H2,1H3,(H,36,40).

What are the key properties of 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide?

5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide has a molecular weight of 570.14 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-oxo-3a,9b-dihydro-1H-pyrrolo[3,2-c]quinoline-7-carboxamide is sourced from PubChem (CID 67425371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).