2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide

C24H22N3O4+ — CID 6622745

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
SMILESCc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N3O4/c1-16-6-2-3-7-18(16)25-24(29)23-19-8-4-5-11-26(19)14-22(28)27(23)13-17-9-10-20-21(12-17)31-15-30-20/h2-12,23H,13-15H2,1H3/p+1
InChIKeyKMUZVDRRMDLNOQ-UHFFFAOYSA-O
MW416.46 g/mol
LogP2.73
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide

2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide (PubChem CID 6622745) has the molecular formula C24H22N3O4+ and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
PubChem CID6622745
Molecular FormulaC24H22N3O4+
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
SMILESCc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N3O4/c1-16-6-2-3-7-18(16)25-24(29)23-19-8-4-5-11-26(19)14-22(28)27(23)13-17-9-10-20-21(12-17)31-15-30-20/h2-12,23H,13-15H2,1H3/p+1
InChIKeyKMUZVDRRMDLNOQ-UHFFFAOYSA-O
XLogP2.73
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethyl-6-methylphenyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
CID 46257219
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 17121048
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955484
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847531
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide
CID 170913318
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955432
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110387638
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40806286
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide (CID 6622745) is 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide is Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide?
The InChIKey is KMUZVDRRMDLNOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N3O4/c1-16-6-2-3-7-18(16)25-24(29)23-19-8-4-5-11-26(19)14-22(28)27(23)13-17-9-10-20-21(12-17)31-15-30-20/h2-12,23H,13-15H2,1H3/p+1.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide?
2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide is sourced from PubChem (CID 6622745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).