N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C30H33N7O2 — CID 165163341

About N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 165163341) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 165163341
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)C3CC(Cc4ccncc4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21
• InChI: InChI=1S/C30H33N7O2/c1-36-27-8-7-21(14-25(27)34-35-36)17-33-29(38)28-15-22(13-20-9-11-31-12-10-20)19-37(28)30(39)26-16-24(18-32-26)23-5-3-2-4-6-23/h2-12,14,22,24,26,28,32H,13,15-19H2,1H3,(H,33,38)
• InChIKey: OHDDXQCXXCNUGB-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 165163341) is N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(Cc4ccncc4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21.

What is the InChIKey of N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is OHDDXQCXXCNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-36-27-8-7-21(14-25(27)34-35-36)17-33-29(38)28-15-22(13-20-9-11-31-12-10-20)19-37(28)30(39)26-16-24(18-32-26)23-5-3-2-4-6-23/h2-12,14,22,24,26,28,32H,13,15-19H2,1H3,(H,33,38).

What are the key properties of N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?

N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).