N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide

C31H35N3O4 — CID 11720448

About N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide (PubChem CID 11720448) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide.

Molecular Properties

• Compound Name: N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide
• PubChem CID: 11720448
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccc(C#N)cc2)ccc1OC
• InChI: InChI=1S/C31H35N3O4/c1-36-15-6-16-38-30-18-25(11-14-29(30)37-2)31(35)34(28-12-9-24(19-32)10-13-28)22-27-21-33-20-26(27)17-23-7-4-3-5-8-23/h3-5,7-14,18,26-27,33H,6,15-17,20-22H2,1-2H3/t26-,27+/m0/s1
• InChIKey: JXEDFUDRTIMSME-RRPNLBNLSA-N
• XLogP: 4.71
• TPSA: 83.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.71
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 N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide?

The IUPAC name of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide (CID 11720448) is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide.

What is the SMILES notation for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide?

The canonical SMILES for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide is COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccc(C#N)cc2)ccc1OC.

What is the InChIKey of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide?

The InChIKey is JXEDFUDRTIMSME-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-36-15-6-16-38-30-18-25(11-14-29(30)37-2)31(35)34(28-12-9-24(19-32)10-13-28)22-27-21-33-20-26(27)17-23-7-4-3-5-8-23/h3-5,7-14,18,26-27,33H,6,15-17,20-22H2,1-2H3/t26-,27+/m0/s1.

What are the key properties of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide?

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide has a molecular weight of 513.64 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-(4-cyanophenyl)-4-methoxy-3-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 11720448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).