1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide

C21H22N2O5 — CID 172663231

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide
SMILESCc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)NC1(CO)CC=CC1
InChIInChI=1S/C21H22N2O5/c1-14-6-9-23(11-15-4-5-16-17(10-15)28-13-27-16)20(26)18(14)19(25)22-21(12-24)7-2-3-8-21/h2-6,9-10,24H,7-8,11-13H2,1H3,(H,22,25)
InChIKeyCXNLWTSRNWCUIS-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.74
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide (PubChem CID 172663231) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide
PubChem CID172663231
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide
SMILESCc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)NC1(CO)CC=CC1
InChIInChI=1S/C21H22N2O5/c1-14-6-9-23(11-15-4-5-16-17(10-15)28-13-27-16)20(26)18(14)19(25)22-21(12-24)7-2-3-8-21/h2-6,9-10,24H,7-8,11-13H2,1H3,(H,22,25)
InChIKeyCXNLWTSRNWCUIS-UHFFFAOYSA-N
XLogP1.74
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172670823
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172669827
1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[3-(2-methyl-6-oxo-1-pyridinyl)propyl]-2-oxopyridine-3-carboxamide
CID 172662261
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172666726
2-[1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
CID 172657758
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one
CID 172655665
1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N,4-dimethyl-2-oxopyridine-3-carboxamide
CID 172655358
1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 172659064
1-(1,3-benzodioxol-5-ylmethyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-2-oxopyridine-3-carboxamide
CID 172664857
1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide
CID 24711856
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 95917597

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide (CID 172663231) is 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide is Cc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)NC1(CO)CC=CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is CXNLWTSRNWCUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14-6-9-23(11-15-4-5-16-17(10-15)28-13-27-16)20(26)18(14)19(25)22-21(12-24)7-2-3-8-21/h2-6,9-10,24H,7-8,11-13H2,1H3,(H,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 172663231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).