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

C22H24N2O4S — CID 54652721

IUPAC[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24N2O4S/c25-14-20-21-17-11-4-5-12-18(17)23(22(26)15-7-6-8-15)13-19(21)24(20)29(27,28)16-9-2-1-3-10-16/h1-5,9-12,15,19-21,25H,6-8,13-14H2/t19-,20-,21+/m0/s1
InChIKeyOSSUOGDDCHBJOJ-PCCBWWKXSA-N
MW412.51 g/mol
LogP2.35
Rot. Bonds4

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

[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone (PubChem CID 54652721) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
PubChem CID54652721
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24N2O4S/c25-14-20-21-17-11-4-5-12-18(17)23(22(26)15-7-6-8-15)13-19(21)24(20)29(27,28)16-9-2-1-3-10-16/h1-5,9-12,15,19-21,25H,6-8,13-14H2/t19-,20-,21+/m0/s1
InChIKeyOSSUOGDDCHBJOJ-PCCBWWKXSA-N
XLogP2.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653970
1-[(1R,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54652473
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 54653773
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54653740
[(1R,2aR,8bR)-2-benzyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(oxan-4-yl)methanone
CID 54653588
[(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
CID 54652443
(1S,2aS,8bS)-4-(cyclopentanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652757
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
CID 54653423
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)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone?
The IUPAC name of [(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone (CID 54652721) is [(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone.
What is the SMILES notation for [(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone?
The canonical SMILES for [(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone is O=C(C1CCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone?
The InChIKey is OSSUOGDDCHBJOJ-PCCBWWKXSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-14-20-21-17-11-4-5-12-18(17)23(22(26)15-7-6-8-15)13-19(21)24(20)29(27,28)16-9-2-1-3-10-16/h1-5,9-12,15,19-21,25H,6-8,13-14H2/t19-,20-,21+/m0/s1.
What are the key properties of [(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone?
[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone has a molecular weight of 412.51 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone is sourced from PubChem (CID 54652721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).