(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C18H20N2O5S — CID 154807422

IUPAC(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c2ncccc2c1
InChIInChI=1S/C18H20N2O5S/c1-12-7-13-3-2-5-19-16(13)15(8-12)26(23,24)20-9-14-4-6-25-11-18(14,10-20)17(21)22/h2-3,5,7-8,14H,4,6,9-11H2,1H3,(H,21,22)/t14-,18+/m0/s1
InChIKeyKCYFYAPORQKFEW-KBXCAEBGSA-N
MW376.43 g/mol
LogP1.66
Rot. Bonds3

About (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154807422) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154807422
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c2ncccc2c1
InChIInChI=1S/C18H20N2O5S/c1-12-7-13-3-2-5-19-16(13)15(8-12)26(23,24)20-9-14-4-6-25-11-18(14,10-20)17(21)22/h2-3,5,7-8,14H,4,6,9-11H2,1H3,(H,21,22)/t14-,18+/m0/s1
InChIKeyKCYFYAPORQKFEW-KBXCAEBGSA-N
XLogP1.66
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811623
(3aR,7aR)-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812329
3,5,5-trimethyl-1-(6-methylquinolin-8-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 167786381
(3aS,7aS)-2-thiophen-3-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 166273591
(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811658
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679416
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
N-[(3S,4R)-3-hydroxyoxan-4-yl]-6-methylquinoline-8-sulfonamide
CID 91796213
6-methylquinoline-8-sulfonyl fluoride
CID 165453594
(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811552
(3aR,6aR)-5-(8-fluoroquinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138028513
(5S)-7-(6-methylquinolin-8-yl)sulfonyl-2,7-diazaspiro[4.5]decane
CID 125436956

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154807422) is (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is Cc1cc(S(=O)(=O)N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c2ncccc2c1.
What is the InChIKey of (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is KCYFYAPORQKFEW-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12-7-13-3-2-5-19-16(13)15(8-12)26(23,24)20-9-14-4-6-25-11-18(14,10-20)17(21)22/h2-3,5,7-8,14H,4,6,9-11H2,1H3,(H,21,22)/t14-,18+/m0/s1.
What are the key properties of (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(6-methylquinolin-8-yl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154807422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).