[(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

C24H25N3O3S — CID 54653291

IUPAC[(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-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)N3Cc2ccccn2)c1
InChIInChI=1S/C24H25N3O3S/c1-17-7-6-9-19(13-17)31(29,30)27-15-22-24(20-10-2-3-11-21(20)27)23(16-28)26(22)14-18-8-4-5-12-25-18/h2-13,22-24,28H,14-16H2,1H3/t22-,23+,24+/m0/s1
InChIKeyIWKYHRQDJPSPOX-RBZQAINGSA-N
MW435.55 g/mol
LogP2.93
Rot. Bonds5

About [(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol

[(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol (PubChem CID 54653291) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is [(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
PubChem CID54653291
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name[(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-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)N3Cc2ccccn2)c1
InChIInChI=1S/C24H25N3O3S/c1-17-7-6-9-19(13-17)31(29,30)27-15-22-24(20-10-2-3-11-21(20)27)23(16-28)26(22)14-18-8-4-5-12-25-18/h2-13,22-24,28H,14-16H2,1H3/t22-,23+,24+/m0/s1
InChIKeyIWKYHRQDJPSPOX-RBZQAINGSA-N
XLogP2.93
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-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-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The IUPAC name of [(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) is [(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol.
What is the SMILES notation for [(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The canonical SMILES for [(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-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)N3Cc2ccccn2)c1.
What is the InChIKey of [(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
The InChIKey is IWKYHRQDJPSPOX-RBZQAINGSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-17-7-6-9-19(13-17)31(29,30)27-15-22-24(20-10-2-3-11-21(20)27)23(16-28)26(22)14-18-8-4-5-12-25-18/h2-13,22-24,28H,14-16H2,1H3/t22-,23+,24+/m0/s1.
What are the key properties of [(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol?
[(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol has a molecular weight of 435.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol is sourced from PubChem (CID 54653291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).