[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

C23H23N3O3S — CID 54652578

IUPAC[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-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)N2Cc1ccccn1
InChIInChI=1S/C23H23N3O3S/c27-16-22-23-19-11-4-5-12-20(19)26(30(28,29)18-9-2-1-3-10-18)15-21(23)25(22)14-17-8-6-7-13-24-17/h1-13,21-23,27H,14-16H2/t21-,22+,23+/m1/s1
InChIKeyRBSAFUBBOVWQRM-VJBWXMMDSA-N
MW421.52 g/mol
LogP2.62
Rot. Bonds5

About [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (PubChem CID 54652578) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
PubChem CID54652578
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-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)N2Cc1ccccn1
InChIInChI=1S/C23H23N3O3S/c27-16-22-23-19-11-4-5-12-20(19)26(30(28,29)18-9-2-1-3-10-18)15-21(23)25(22)14-17-8-6-7-13-24-17/h1-13,21-23,27H,14-16H2/t21-,22+,23+/m1/s1
InChIKeyRBSAFUBBOVWQRM-VJBWXMMDSA-N
XLogP2.62
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The IUPAC name of [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (CID 54652578) is [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.
What is the SMILES notation for [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The canonical SMILES for [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-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)N2Cc1ccccn1.
What is the InChIKey of [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The InChIKey is RBSAFUBBOVWQRM-VJBWXMMDSA-N. The full InChI is InChI=1S/C23H23N3O3S/c27-16-22-23-19-11-4-5-12-20(19)26(30(28,29)18-9-2-1-3-10-18)15-21(23)25(22)14-17-8-6-7-13-24-17/h1-13,21-23,27H,14-16H2/t21-,22+,23+/m1/s1.
What are the key properties of [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol has a molecular weight of 421.52 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is sourced from PubChem (CID 54652578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).