[(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

C25H24N2O5S — CID 54653840

IUPAC[(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H24N2O5S/c28-15-22-25-19-8-4-5-9-20(19)27(33(29,30)18-6-2-1-3-7-18)14-21(25)26(22)13-17-10-11-23-24(12-17)32-16-31-23/h1-12,21-22,25,28H,13-16H2/t21-,22+,25+/m0/s1
InChIKeyLSXOOOLAVAMWIZ-SGIRGMQISA-N
MW464.54 g/mol
LogP2.95
Rot. Bonds5

About [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

[(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (PubChem CID 54653840) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
PubChem CID54653840
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name[(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H24N2O5S/c28-15-22-25-19-8-4-5-9-20(19)27(33(29,30)18-6-2-1-3-7-18)14-21(25)26(22)13-17-10-11-23-24(12-17)32-16-31-23/h1-12,21-22,25,28H,13-16H2/t21-,22+,25+/m0/s1
InChIKeyLSXOOOLAVAMWIZ-SGIRGMQISA-N
XLogP2.95
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The IUPAC name of [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (CID 54653840) is [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.
What is the SMILES notation for [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The canonical SMILES for [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is O=S(=O)(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2.
What is the InChIKey of [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The InChIKey is LSXOOOLAVAMWIZ-SGIRGMQISA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-15-22-25-19-8-4-5-9-20(19)27(33(29,30)18-6-2-1-3-7-18)14-21(25)26(22)13-17-10-11-23-24(12-17)32-16-31-23/h1-12,21-22,25,28H,13-16H2/t21-,22+,25+/m0/s1.
What are the key properties of [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
[(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol has a molecular weight of 464.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aR,8bR)-4-(benzenesulfonyl)-2-(1,3-benzodioxol-5-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is sourced from PubChem (CID 54653840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).