[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone

C23H26N2O4S — CID 54653773

IUPAC[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@@H]21
InChIInChI=1S/C23H26N2O4S/c26-15-21-22-18-12-6-7-13-19(18)24(30(28,29)17-10-2-1-3-11-17)14-20(22)25(21)23(27)16-8-4-5-9-16/h1-3,6-7,10-13,16,20-22,26H,4-5,8-9,14-15H2/t20-,21-,22+/m0/s1
InChIKeyWYYALHOWWHCOLB-FDFHNCONSA-N
MW426.54 g/mol
LogP2.74
Rot. Bonds4

About [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone

[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone (PubChem CID 54653773) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
PubChem CID54653773
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@@H]21
InChIInChI=1S/C23H26N2O4S/c26-15-21-22-18-12-6-7-13-19(18)24(30(28,29)17-10-2-1-3-11-17)14-20(22)25(21)23(27)16-8-4-5-9-16/h1-3,6-7,10-13,16,20-22,26H,4-5,8-9,14-15H2/t20-,21-,22+/m0/s1
InChIKeyWYYALHOWWHCOLB-FDFHNCONSA-N
XLogP2.74
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54652721
[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653970
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
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
[(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-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54653517
[(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54653519
[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
CID 54653423
[(1S,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 134828873
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
1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54653568

Frequently Asked Questions

What is the IUPAC name of [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone?
The IUPAC name of [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone (CID 54653773) is [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone.
What is the SMILES notation for [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone?
The canonical SMILES for [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@@H]21.
What is the InChIKey of [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone?
The InChIKey is WYYALHOWWHCOLB-FDFHNCONSA-N. The full InChI is InChI=1S/C23H26N2O4S/c26-15-21-22-18-12-6-7-13-19(18)24(30(28,29)17-10-2-1-3-11-17)14-20(22)25(21)23(27)16-8-4-5-9-16/h1-3,6-7,10-13,16,20-22,26H,4-5,8-9,14-15H2/t20-,21-,22+/m0/s1.
What are the key properties of [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone?
[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone has a molecular weight of 426.54 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone is sourced from PubChem (CID 54653773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).