(3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H28N4O4S — CID 24561110

IUPAC(3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C23H28N4O4S/c1-25(2)32(30,31)19-9-10-20-17(12-19)8-5-11-27(20)22(28)15-26-14-18-7-4-3-6-16(18)13-21(26)23(24)29/h3-4,6-7,9-10,12,21H,5,8,11,13-15H2,1-2H3,(H2,24,29)/t21-/m0/s1
InChIKeyDARSJTCRKGFWRG-NRFANRHFSA-N
MW456.57 g/mol
LogP1.13
Rot. Bonds5

About (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 24561110) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID24561110
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name(3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C23H28N4O4S/c1-25(2)32(30,31)19-9-10-20-17(12-19)8-5-11-27(20)22(28)15-26-14-18-7-4-3-6-16(18)13-21(26)23(24)29/h3-4,6-7,9-10,12,21H,5,8,11,13-15H2,1-2H3,(H2,24,29)/t21-/m0/s1
InChIKeyDARSJTCRKGFWRG-NRFANRHFSA-N
XLogP1.13
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24561320
N,N-dimethyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17442791
1-[2-[3-(diethylamino)pyrrolidin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 166216813
1-(cyclopentanecarbonyl)-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17446578
1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 31000690
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 163343391
1-[2-[(2,4-difluorophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24664480
N,N-dimethyl-1-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24528086
N,N-dimethyl-1-(3-phenylpropanoyl)-2,3-dihydroindole-5-sulfonamide
CID 26769525
2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55410790
1-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24528092
(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935267

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 24561110) is (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DARSJTCRKGFWRG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-25(2)32(30,31)19-9-10-20-17(12-19)8-5-11-27(20)22(28)15-26-14-18-7-4-3-6-16(18)13-21(26)23(24)29/h3-4,6-7,9-10,12,21H,5,8,11,13-15H2,1-2H3,(H2,24,29)/t21-/m0/s1.
What are the key properties of (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 24561110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).