6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide

C20H23N3O3 — CID 71897702

IUPAC6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H23N3O3/c24-20(22-12-15-5-7-17-18(11-15)26-14-25-17)16-6-8-19(21-13-16)23-9-3-1-2-4-10-23/h5-8,11,13H,1-4,9-10,12,14H2,(H,22,24)
InChIKeyFMRSFXSXZKFEDD-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.12
Rot. Bonds4

About 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide

6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide (PubChem CID 71897702) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
PubChem CID71897702
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H23N3O3/c24-20(22-12-15-5-7-17-18(11-15)26-14-25-17)16-6-8-19(21-13-16)23-9-3-1-2-4-10-23/h5-8,11,13H,1-4,9-10,12,14H2,(H,22,24)
InChIKeyFMRSFXSXZKFEDD-UHFFFAOYSA-N
XLogP3.12
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide (CID 71897702) is 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide?
The InChIKey is FMRSFXSXZKFEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(22-12-15-5-7-17-18(11-15)26-14-25-17)16-6-8-19(21-13-16)23-9-3-1-2-4-10-23/h5-8,11,13H,1-4,9-10,12,14H2,(H,22,24).
What are the key properties of 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide?
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 71897702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).