N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H26N4O — CID 110231116

About N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110231116) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 110231116
• Molecular Formula: C26H26N4O
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.21
• IUPAC Name: N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: C#CCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccnc2)C1
• InChI: InChI=1S/C26H26N4O/c1-2-12-29-25(31)26(11-15-30(20-26)19-21-7-5-13-27-17-21)16-22-8-3-4-10-24(22)23-9-6-14-28-18-23/h1,3-10,13-14,17-18H,11-12,15-16,19-20H2,(H,29,31)
• InChIKey: ZDZJQGXMBFMRIU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110231116) is N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is C#CCNC(=O)C1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccnc2)C1.

What is the InChIKey of N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is ZDZJQGXMBFMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-2-12-29-25(31)26(11-15-30(20-26)19-21-7-5-13-27-17-21)16-22-8-3-4-10-24(22)23-9-6-14-28-18-23/h1,3-10,13-14,17-18H,11-12,15-16,19-20H2,(H,29,31).

What are the key properties of N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-prop-2-ynyl-1-(pyridin-3-ylmethyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110231116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).