(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C17H24N2O5S — CID 135092481

IUPAC(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C17H24N2O5S/c1-18-10-5-8-17(16(20)21)9-11-19(12-15(17)18)25(22,23)14-7-4-3-6-13(14)24-2/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,20,21)/t15-,17+/m1/s1
InChIKeyGQJHDLPYAODTBF-WBVHZDCISA-N
MW368.46 g/mol
LogP1.25
Rot. Bonds4

About (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135092481) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135092481
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1
InChIInChI=1S/C17H24N2O5S/c1-18-10-5-8-17(16(20)21)9-11-19(12-15(17)18)25(22,23)14-7-4-3-6-13(14)24-2/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,20,21)/t15-,17+/m1/s1
InChIKeyGQJHDLPYAODTBF-WBVHZDCISA-N
XLogP1.25
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,8aS)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135088614
(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134712055
(4aS,8aS)-7-(3-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135110155
1-(2-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123808
(3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid
CID 135112795
2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid
CID 95715201
(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135098399
(4aS,8aS)-7-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135098684
(4aS,8aS)-7-[(4-fluoro-3-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134699364
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
(4aR,8aR)-N-[3-(2-methoxyphenyl)propyl]-1,7-dimethyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxamide
CID 146043623
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135092481) is (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is COc1ccccc1S(=O)(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is GQJHDLPYAODTBF-WBVHZDCISA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-18-10-5-8-17(16(20)21)9-11-19(12-15(17)18)25(22,23)14-7-4-3-6-13(14)24-2/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,20,21)/t15-,17+/m1/s1.
What are the key properties of (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135092481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).