[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

C27H30N2O5S — CID 54665705

IUPAC[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2OC)[C@@H](CO)N3C)c1
InChIInChI=1S/C27H30N2O5S/c1-28-23-12-11-19(18-7-6-8-20(15-18)33-2)16-22(23)27-21(24(28)17-30)13-14-29(27)35(31,32)26-10-5-4-9-25(26)34-3/h4-12,15-16,21,24,27,30H,13-14,17H2,1-3H3/t21-,24-,27-/m1/s1
InChIKeyIZBKIWUTGPYNIA-GNMGOMLTSA-N
MW494.61 g/mol
LogP3.93
Rot. Bonds6

About [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665705) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665705
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2OC)[C@@H](CO)N3C)c1
InChIInChI=1S/C27H30N2O5S/c1-28-23-12-11-19(18-7-6-8-20(15-18)33-2)16-22(23)27-21(24(28)17-30)13-14-29(27)35(31,32)26-10-5-4-9-25(26)34-3/h4-12,15-16,21,24,27,30H,13-14,17H2,1-3H3/t21-,24-,27-/m1/s1
InChIKeyIZBKIWUTGPYNIA-GNMGOMLTSA-N
XLogP3.93
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665705) is [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2OC)[C@@H](CO)N3C)c1.
What is the InChIKey of [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is IZBKIWUTGPYNIA-GNMGOMLTSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-28-23-12-11-19(18-7-6-8-20(15-18)33-2)16-22(23)27-21(24(28)17-30)13-14-29(27)35(31,32)26-10-5-4-9-25(26)34-3/h4-12,15-16,21,24,27,30H,13-14,17H2,1-3H3/t21-,24-,27-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 494.61 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).