N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide

C20H31N5O2 — CID 56739938

About N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide

N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide (PubChem CID 56739938) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
• PubChem CID: 56739938
• Molecular Formula: C20H31N5O2
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.25
• IUPAC Name: N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
• SMILES: CC(C)CN1CCC(CNC(=O)c2ccc(N3CCNC(=O)CC3)nc2)C1
• InChI: InChI=1S/C20H31N5O2/c1-15(2)13-24-8-5-16(14-24)11-23-20(27)17-3-4-18(22-12-17)25-9-6-19(26)21-7-10-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: ZRCAFRZABJTGAB-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide (CID 56739938) is N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide is CC(C)CN1CCC(CNC(=O)c2ccc(N3CCNC(=O)CC3)nc2)C1.

What is the InChIKey of N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide?

The InChIKey is ZRCAFRZABJTGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-15(2)13-24-8-5-16(14-24)11-23-20(27)17-3-4-18(22-12-17)25-9-6-19(26)21-7-10-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,21,26)(H,23,27).

What are the key properties of N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide?

N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 56739938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).