[(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C25H30N2O4S — CID 54664973

IUPAC[(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)c1
InChIInChI=1S/C25H30N2O4S/c1-31-19-8-5-9-20(15-19)32(29,30)27-13-12-21-24(16-28)26-23-11-10-18(14-22(23)25(21)27)17-6-3-2-4-7-17/h5-6,8-11,14-15,21,24-26,28H,2-4,7,12-13,16H2,1H3/t21-,24+,25-/m1/s1
InChIKeyTXVHSCAQDLOUOF-IEZKXTBUSA-N
MW454.59 g/mol
LogP4.19
Rot. Bonds5

About [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54664973) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54664973
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name[(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)c1
InChIInChI=1S/C25H30N2O4S/c1-31-19-8-5-9-20(15-19)32(29,30)27-13-12-21-24(16-28)26-23-11-10-18(14-22(23)25(21)27)17-6-3-2-4-7-17/h5-6,8-11,14-15,21,24-26,28H,2-4,7,12-13,16H2,1H3/t21-,24+,25-/m1/s1
InChIKeyTXVHSCAQDLOUOF-IEZKXTBUSA-N
XLogP4.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54664973) is [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)c1.
What is the InChIKey of [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is TXVHSCAQDLOUOF-IEZKXTBUSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-31-19-8-5-9-20(15-19)32(29,30)27-13-12-21-24(16-28)26-23-11-10-18(14-22(23)25(21)27)17-6-3-2-4-7-17/h5-6,8-11,14-15,21,24-26,28H,2-4,7,12-13,16H2,1H3/t21-,24+,25-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 454.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-8-(cyclohexen-1-yl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54664973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).