1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

C20H29N5O2 — CID 136576835

About 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 136576835) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 136576835
• Molecular Formula: C20H29N5O2
• Molecular Weight: 371.49 g/mol
• Exact Mass: 371.23
• IUPAC Name: 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cn1cnnc1CNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C20H29N5O2/c1-24-12-22-23-17(24)11-21-18(26)16-3-2-4-25(16)19(27)20-8-13-5-14(9-20)7-15(6-13)10-20/h12-16H,2-11H2,1H3,(H,21,26)
• InChIKey: SYMUDALCHWWFKN-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.49
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide (CID 136576835) is 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide is Cn1cnnc1CNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is SYMUDALCHWWFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-24-12-22-23-17(24)11-21-18(26)16-3-2-4-25(16)19(27)20-8-13-5-14(9-20)7-15(6-13)10-20/h12-16H,2-11H2,1H3,(H,21,26).

What are the key properties of 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?

1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 371.49 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 136576835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).