2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide

C18H24N6O2 — CID 122590409

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
SMILESCC(=O)N1CCCN(c2cc(C(=O)NC3CCN(C#N)C3)ccn2)CC1
InChIInChI=1S/C18H24N6O2/c1-14(25)23-6-2-7-24(10-9-23)17-11-15(3-5-20-17)18(26)21-16-4-8-22(12-16)13-19/h3,5,11,16H,2,4,6-10,12H2,1H3,(H,21,26)
InChIKeyZUYGZLCUQVYYHF-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.43
Rot. Bonds3

About 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide

2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide (PubChem CID 122590409) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
PubChem CID122590409
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
SMILESCC(=O)N1CCCN(c2cc(C(=O)NC3CCN(C#N)C3)ccn2)CC1
InChIInChI=1S/C18H24N6O2/c1-14(25)23-6-2-7-24(10-9-23)17-11-15(3-5-20-17)18(26)21-16-4-8-22(12-16)13-19/h3,5,11,16H,2,4,6-10,12H2,1H3,(H,21,26)
InChIKeyZUYGZLCUQVYYHF-UHFFFAOYSA-N
XLogP0.43
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide (CID 122590409) is 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide is CC(=O)N1CCCN(c2cc(C(=O)NC3CCN(C#N)C3)ccn2)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide?
The InChIKey is ZUYGZLCUQVYYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-14(25)23-6-2-7-24(10-9-23)17-11-15(3-5-20-17)18(26)21-16-4-8-22(12-16)13-19/h3,5,11,16H,2,4,6-10,12H2,1H3,(H,21,26).
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide?
2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 122590409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).