2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide

C25H30N5O2+ — CID 172617103

IUPAC2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide
SMILESCOC1=C(c2cc(C(=O)Nc3nc4ccc(C(C)C)cc4n3C)cc(C)n2)C=[N+](C)CC1
InChIInChI=1S/C25H29N5O2/c1-15(2)17-7-8-20-22(13-17)30(5)25(27-20)28-24(31)18-11-16(3)26-21(12-18)19-14-29(4)10-9-23(19)32-6/h7-8,11-15H,9-10H2,1-6H3/p+1
InChIKeyUYQVOAAPFNEMED-UHFFFAOYSA-O
MW432.55 g/mol
LogP4.13
Rot. Bonds5

About 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide

2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide (PubChem CID 172617103) has the molecular formula C25H30N5O2+ and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide
PubChem CID172617103
Molecular FormulaC25H30N5O2+
Molecular Weight432.55 g/mol
Exact Mass432.24
IUPAC Name2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide
SMILESCOC1=C(c2cc(C(=O)Nc3nc4ccc(C(C)C)cc4n3C)cc(C)n2)C=[N+](C)CC1
InChIInChI=1S/C25H29N5O2/c1-15(2)17-7-8-20-22(13-17)30(5)25(27-20)28-24(31)18-11-16(3)26-21(12-18)19-14-29(4)10-9-23(19)32-6/h7-8,11-15H,9-10H2,1-6H3/p+1
InChIKeyUYQVOAAPFNEMED-UHFFFAOYSA-O
XLogP4.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide
CID 172616977
cyclopentane;N-(1,5-dimethyl-6-propan-2-ylbenzimidazol-2-yl)-2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane
CID 172617322
N-(1,6-dimethylbenzimidazol-2-yl)benzamide
CID 12035464
N-butyl-7-methyl-N-propylnonan-4-amine;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(1,4-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;2-[(5,6-dimethyl-2-pyridinyl)oxy]-N-methyl-5-oxopentanamide;methylcyclobutane
CID 172617453
3-amino-N-(1-methylbenzimidazol-2-yl)benzamide
CID 110474422
N-(1-methylbenzimidazol-2-yl)-4-phenoxybenzamide
CID 72725713
methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate
CID 167098133
methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate
CID 175202400
N-[1-[(3R,4R)-3,5-dihydroxy-4-methylpentyl]benzimidazol-2-yl]-2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carboxamide
CID 155444859
3-cyano-N-(1-methylbenzimidazol-2-yl)benzamide
CID 35280472
3-tert-butyl-N-(1-methylbenzimidazol-2-yl)benzamide
CID 139382529
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide
CID 83086635

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide (CID 172617103) is 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide is COC1=C(c2cc(C(=O)Nc3nc4ccc(C(C)C)cc4n3C)cc(C)n2)C=[N+](C)CC1.
What is the InChIKey of 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide?
The InChIKey is UYQVOAAPFNEMED-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N5O2/c1-15(2)17-7-8-20-22(13-17)30(5)25(27-20)28-24(31)18-11-16(3)26-21(12-18)19-14-29(4)10-9-23(19)32-6/h7-8,11-15H,9-10H2,1-6H3/p+1.
What are the key properties of 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide?
2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 172617103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).