N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide

C25H27N3O6S — CID 3244741

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
SMILESCC(NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H27N3O6S/c1-16(17-5-8-22-23(13-17)34-12-11-33-22)26-25(30)20-15-27(2)21-7-6-18(14-19(21)24(20)29)35(31,32)28-9-3-4-10-28/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,30)
InChIKeyIAHRFITVYHLZNO-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.59
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide (PubChem CID 3244741) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
PubChem CID3244741
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
SMILESCC(NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H27N3O6S/c1-16(17-5-8-22-23(13-17)34-12-11-33-22)26-25(30)20-15-27(2)21-7-6-18(14-19(21)24(20)29)35(31,32)28-9-3-4-10-28/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,30)
InChIKeyIAHRFITVYHLZNO-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide (CID 3244741) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide is CC(NC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The InChIKey is IAHRFITVYHLZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-16(17-5-8-22-23(13-17)34-12-11-33-22)26-25(30)20-15-27(2)21-7-6-18(14-19(21)24(20)29)35(31,32)28-9-3-4-10-28/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,30).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 3244741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).