5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide

C21H23N3O4 — CID 109105830

IUPAC5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cncc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23N3O4/c25-20(23-11-15-5-6-18-19(9-15)28-14-27-18)16-10-17(13-22-12-16)21(26)24-7-3-1-2-4-8-24/h5-6,9-10,12-13H,1-4,7-8,11,14H2,(H,23,25)
InChIKeyVTMAVSFROVGRME-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.76
Rot. Bonds4

About 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide

5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide (PubChem CID 109105830) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
PubChem CID109105830
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cncc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23N3O4/c25-20(23-11-15-5-6-18-19(9-15)28-14-27-18)16-10-17(13-22-12-16)21(26)24-7-3-1-2-4-8-24/h5-6,9-10,12-13H,1-4,7-8,11,14H2,(H,23,25)
InChIKeyVTMAVSFROVGRME-UHFFFAOYSA-N
XLogP2.76
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104549
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-[(4-methylphenyl)methyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102850
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
5-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109106016
5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethylpiperidin-1-yl)pyridine-3-carboxamide
CID 109234587
N-[(2-fluorophenyl)methyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102853
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide (CID 109105830) is 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cncc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide?
The InChIKey is VTMAVSFROVGRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20(23-11-15-5-6-18-19(9-15)28-14-27-18)16-10-17(13-22-12-16)21(26)24-7-3-1-2-4-8-24/h5-6,9-10,12-13H,1-4,7-8,11,14H2,(H,23,25).
What are the key properties of 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide?
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 109105830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).