N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C18H23N3O5S — CID 110312261

IUPACN-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOc1ccc2c(c1)CCN(C(=O)CNS(=O)(=O)c1c(C)noc1C)C2C
InChIInChI=1S/C18H23N3O5S/c1-11-18(13(3)26-20-11)27(23,24)19-10-17(22)21-8-7-14-9-15(25-4)5-6-16(14)12(21)2/h5-6,9,12,19H,7-8,10H2,1-4H3
InChIKeyPSESESWLSIAHJV-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.72
Rot. Bonds5

About N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 110312261) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID110312261
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOc1ccc2c(c1)CCN(C(=O)CNS(=O)(=O)c1c(C)noc1C)C2C
InChIInChI=1S/C18H23N3O5S/c1-11-18(13(3)26-20-11)27(23,24)19-10-17(22)21-8-7-14-9-15(25-4)5-6-16(14)12(21)2/h5-6,9,12,19H,7-8,10H2,1-4H3
InChIKeyPSESESWLSIAHJV-UHFFFAOYSA-N
XLogP1.72
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 92628228
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 46975935
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273
N-butan-2-yl-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110633711
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396311
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3387315
(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione
CID 110354349
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetamide
CID 110615311
(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
CID 110314226
2-[[(2R)-2-hydroxypropyl]amino]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396479

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 110312261) is N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is COc1ccc2c(c1)CCN(C(=O)CNS(=O)(=O)c1c(C)noc1C)C2C.
What is the InChIKey of N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is PSESESWLSIAHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-11-18(13(3)26-20-11)27(23,24)19-10-17(22)21-8-7-14-9-15(25-4)5-6-16(14)12(21)2/h5-6,9,12,19H,7-8,10H2,1-4H3.
What are the key properties of N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 393.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 110312261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).