N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide

C31H36N4O4 — CID 90676909

About N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide

N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide (PubChem CID 90676909) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
• PubChem CID: 90676909
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
• SMILES: Cc1ccccc1C1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccco2)CC1
• InChI: InChI=1S/C31H36N4O4/c1-22-7-2-3-8-25(22)23-13-18-34(19-14-23)27-12-11-24(21-26(27)33-31(38)28-9-5-20-39-28)30(37)32-15-6-17-35-16-4-10-29(35)36/h2-3,5,7-9,11-12,20-21,23H,4,6,10,13-19H2,1H3,(H,32,37)(H,33,38)
• InChIKey: RTOHMZRZAFCVTC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.97
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 N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide (CID 90676909) is N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide is Cc1ccccc1C1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccco2)CC1.

What is the InChIKey of N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

The InChIKey is RTOHMZRZAFCVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-22-7-2-3-8-25(22)23-13-18-34(19-14-23)27-12-11-24(21-26(27)33-31(38)28-9-5-20-39-28)30(37)32-15-6-17-35-16-4-10-29(35)36/h2-3,5,7-9,11-12,20-21,23H,4,6,10,13-19H2,1H3,(H,32,37)(H,33,38).

What are the key properties of N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methylphenyl)piperidin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 90676909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).