[(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

C24H30N2O3S — CID 54653519

IUPAC[(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3CC2CCCC2)c1
InChIInChI=1S/C24H30N2O3S/c1-17-7-6-10-19(13-17)30(28,29)26-15-22-24(20-11-4-5-12-21(20)26)23(16-27)25(22)14-18-8-2-3-9-18/h4-7,10-13,18,22-24,27H,2-3,8-9,14-16H2,1H3/t22-,23-,24+/m1/s1
InChIKeyRJDCFHZUFBFJNX-SMIHKQSGSA-N
MW426.58 g/mol
LogP3.52
Rot. Bonds5

About [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

[(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (PubChem CID 54653519) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
PubChem CID54653519
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name[(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3CC2CCCC2)c1
InChIInChI=1S/C24H30N2O3S/c1-17-7-6-10-19(13-17)30(28,29)26-15-22-24(20-11-4-5-12-21(20)26)23(16-27)25(22)14-18-8-2-3-9-18/h4-7,10-13,18,22-24,27H,2-3,8-9,14-16H2,1H3/t22-,23-,24+/m1/s1
InChIKeyRJDCFHZUFBFJNX-SMIHKQSGSA-N
XLogP3.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2aR,8bR)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54653517
[(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54653291
[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 54653773
[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54652578
(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652622
[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54652412
1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653533
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone
CID 54652458
[(1S,2aR,8bR)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-methoxyphenyl)methanone
CID 54652531
(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652419
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902

Frequently Asked Questions

What is the IUPAC name of [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The IUPAC name of [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (CID 54653519) is [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.
What is the SMILES notation for [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The canonical SMILES for [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3CC2CCCC2)c1.
What is the InChIKey of [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The InChIKey is RJDCFHZUFBFJNX-SMIHKQSGSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-17-7-6-10-19(13-17)30(28,29)26-15-22-24(20-11-4-5-12-21(20)26)23(16-27)25(22)14-18-8-2-3-9-18/h4-7,10-13,18,22-24,27H,2-3,8-9,14-16H2,1H3/t22-,23-,24+/m1/s1.
What are the key properties of [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
[(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol has a molecular weight of 426.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is sourced from PubChem (CID 54653519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).