N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide

C25H27N3O6S — CID 20859199

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccc4c(c2)OCO4)cn3C)CC1
InChIInChI=1S/C25H27N3O6S/c1-16-7-9-28(10-8-16)35(31,32)18-4-5-21-19(12-18)24(29)20(14-27(21)2)25(30)26-13-17-3-6-22-23(11-17)34-15-33-22/h3-6,11-12,14,16H,7-10,13,15H2,1-2H3,(H,26,30)
InChIKeyJBLHRJJWNPKLDJ-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.62
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide (PubChem CID 20859199) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide
PubChem CID20859199
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccc4c(c2)OCO4)cn3C)CC1
InChIInChI=1S/C25H27N3O6S/c1-16-7-9-28(10-8-16)35(31,32)18-4-5-21-19(12-18)24(29)20(14-27(21)2)25(30)26-13-17-3-6-22-23(11-17)34-15-33-22/h3-6,11-12,14,16H,7-10,13,15H2,1-2H3,(H,26,30)
InChIKeyJBLHRJJWNPKLDJ-UHFFFAOYSA-N
XLogP2.62
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide
CID 30134009
N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859318
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
CID 53059518
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859099
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 3237700
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3236436
2-chloro-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591343
2-methoxy-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591213
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932
N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859102
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41179127

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide (CID 20859199) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide is CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccc4c(c2)OCO4)cn3C)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide?
The InChIKey is JBLHRJJWNPKLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-16-7-9-28(10-8-16)35(31,32)18-4-5-21-19(12-18)24(29)20(14-27(21)2)25(30)26-13-17-3-6-22-23(11-17)34-15-33-22/h3-6,11-12,14,16H,7-10,13,15H2,1-2H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 20859199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).