1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C33H40N6O3 — CID 139554018

About 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139554018) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139554018
• Molecular Formula: C33H40N6O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C3CC(Cc4ccccc4)CN3)C2)cc1
• InChI: InChI=1S/C33H40N6O3/c1-38-30-13-10-24(16-28(30)36-37-38)19-35-32(40)31-18-26(15-23-8-11-27(42-2)12-9-23)21-39(31)33(41)29-17-25(20-34-29)14-22-6-4-3-5-7-22/h3-9,11-12,16,25-26,29,31,34H,10,13-15,17-21H2,1-2H3,(H,35,40)
• InChIKey: GGOFPWGPPHMZBL-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139554018) is 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C3CC(Cc4ccccc4)CN3)C2)cc1.

What is the InChIKey of 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is GGOFPWGPPHMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-38-30-13-10-24(16-28(30)36-37-38)19-35-32(40)31-18-26(15-23-8-11-27(42-2)12-9-23)21-39(31)33(41)29-17-25(20-34-29)14-22-6-4-3-5-7-22/h3-9,11-12,16,25-26,29,31,34H,10,13-15,17-21H2,1-2H3,(H,35,40).

What are the key properties of 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpyrrolidine-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).