[(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C26H25N3O4S — CID 54665521

IUPAC[(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(C#Cc4cccnc4)ccc2N[C@@H]3CO)cc1
InChIInChI=1S/C26H25N3O4S/c1-33-20-7-9-21(10-8-20)34(31,32)29-14-12-22-25(17-30)28-24-11-6-18(15-23(24)26(22)29)4-5-19-3-2-13-27-16-19/h2-3,6-11,13,15-16,22,25-26,28,30H,12,14,17H2,1H3/t22-,25+,26-/m0/s1
InChIKeyOYJZICUUUYKHTJ-DFCKQENNSA-N
MW475.57 g/mol
LogP3.03
Rot. Bonds4

About [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665521) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665521
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name[(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(C#Cc4cccnc4)ccc2N[C@@H]3CO)cc1
InChIInChI=1S/C26H25N3O4S/c1-33-20-7-9-21(10-8-20)34(31,32)29-14-12-22-25(17-30)28-24-11-6-18(15-23(24)26(22)29)4-5-19-3-2-13-27-16-19/h2-3,6-11,13,15-16,22,25-26,28,30H,12,14,17H2,1H3/t22-,25+,26-/m0/s1
InChIKeyOYJZICUUUYKHTJ-DFCKQENNSA-N
XLogP3.03
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665938
[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665167
[(3aS,4R,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665415
[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665414
[(3aS,4R,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 134829629
[(3aS,4S,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666076
4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665246
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone
CID 54665385
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 54665321
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54666129
[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664902
[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665395

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665521) is [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(C#Cc4cccnc4)ccc2N[C@@H]3CO)cc1.
What is the InChIKey of [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is OYJZICUUUYKHTJ-DFCKQENNSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-33-20-7-9-21(10-8-20)34(31,32)29-14-12-22-25(17-30)28-24-11-6-18(15-23(24)26(22)29)4-5-19-3-2-13-27-16-19/h2-3,6-11,13,15-16,22,25-26,28,30H,12,14,17H2,1H3/t22-,25+,26-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 475.57 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-1-(4-methoxyphenyl)sulfonyl-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).