N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

C28H35N5O4 — CID 46503338

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (PubChem CID 46503338) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
• PubChem CID: 46503338
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
• SMILES: COc1ccc(N2CCN(CCCNC(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1
• InChI: InChI=1S/C28H35N5O4/c1-37-24-9-7-23(8-10-24)32-19-17-31(18-20-32)15-4-13-29-26(34)11-14-30-27(35)21-33-16-12-22-5-2-3-6-25(22)28(33)36/h2-3,5-10,12,16H,4,11,13-15,17-21H2,1H3,(H,29,34)(H,30,35)
• InChIKey: NCRLTNSWJJFVMZ-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?

The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (CID 46503338) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.

What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?

The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is COc1ccc(N2CCN(CCCNC(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1.

What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?

The InChIKey is NCRLTNSWJJFVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-37-24-9-7-23(8-10-24)32-19-17-31(18-20-32)15-4-13-29-26(34)11-14-30-27(35)21-33-16-12-22-5-2-3-6-25(22)28(33)36/h2-3,5-10,12,16H,4,11,13-15,17-21H2,1H3,(H,29,34)(H,30,35).

What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide has a molecular weight of 505.62 g/mol, XLogP of 1.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 46503338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).