3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide

C26H27N4O5S+ — CID 174171485

IUPAC3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1cc(C(C)Nc2cccnc2C(=O)NS(C)(=O)=O)c2oc(-c3ccc[n+](C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C26H26N4O5S/c1-15-12-19(17(3)28-21-9-6-10-27-22(21)26(32)29-36(5,33)34)25-20(13-15)23(31)16(2)24(35-25)18-8-7-11-30(4)14-18/h6-14,17H,1-5H3,(H-,28,29,32)/p+1
InChIKeyCRRRAOLGYOQIBA-UHFFFAOYSA-O
MW507.59 g/mol
LogP3.16
Rot. Bonds6

About 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide

3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 174171485) has the molecular formula C26H27N4O5S+ and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
PubChem CID174171485
Molecular FormulaC26H27N4O5S+
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1cc(C(C)Nc2cccnc2C(=O)NS(C)(=O)=O)c2oc(-c3ccc[n+](C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C26H26N4O5S/c1-15-12-19(17(3)28-21-9-6-10-27-22(21)26(32)29-36(5,33)34)25-20(13-15)23(31)16(2)24(35-25)18-8-7-11-30(4)14-18/h6-14,17H,1-5H3,(H-,28,29,32)/p+1
InChIKeyCRRRAOLGYOQIBA-UHFFFAOYSA-O
XLogP3.16
TPSA122.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2,4-difluorophenoxy)-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)-3-pyridinyl]methanesulfonamide
CID 139341570
N-[3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-pyridin-2-yloxyphenyl]methanesulfonamide
CID 155565352
N-[5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)-6-phenoxy-3-pyridinyl]methanesulfonamide
CID 139341563
N-[5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)-6-(oxan-4-yloxy)-3-pyridinyl]methanesulfonamide
CID 139341567
N-[6-cyclohexyloxy-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)-3-pyridinyl]methanesulfonamide
CID 139341733
6-[3-fluoro-4-(propan-2-ylcarbamoyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 131989374
N-[(5-fluoro-2-methyl-1,2-dihydropyridin-3-yl)methyl]-6-[1'-(4-methoxybutyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxamide
CID 156158358
3-[1-[2-(2-Fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166111016
3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166111030
3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166111046
3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166111049
3-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166111081

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide?
The IUPAC name of 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide (CID 174171485) is 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide.
What is the SMILES notation for 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide?
The canonical SMILES for 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc(C(C)Nc2cccnc2C(=O)NS(C)(=O)=O)c2oc(-c3ccc[n+](C)c3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide?
The InChIKey is CRRRAOLGYOQIBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N4O5S/c1-15-12-19(17(3)28-21-9-6-10-27-22(21)26(32)29-36(5,33)34)25-20(13-15)23(31)16(2)24(35-25)18-8-7-11-30(4)14-18/h6-14,17H,1-5H3,(H-,28,29,32)/p+1.
What are the key properties of 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide?
3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 174171485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).