3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile

C26H25N3O3S — CID 54665807

IUPAC3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@H]1CO
InChIInChI=1S/C26H25N3O3S/c1-28-24-11-10-20(19-7-5-6-18(14-19)16-27)15-23(24)26-22(25(28)17-30)12-13-29(26)33(31,32)21-8-3-2-4-9-21/h2-11,14-15,22,25-26,30H,12-13,17H2,1H3/t22-,25+,26-/m0/s1
InChIKeyITLFMQBSLYZRMN-DFCKQENNSA-N
MW459.57 g/mol
LogP3.79
Rot. Bonds4

About 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile

3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54665807) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54665807
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@H]1CO
InChIInChI=1S/C26H25N3O3S/c1-28-24-11-10-20(19-7-5-6-18(14-19)16-27)15-23(24)26-22(25(28)17-30)12-13-29(26)33(31,32)21-8-3-2-4-9-21/h2-11,14-15,22,25-26,30H,12-13,17H2,1H3/t22-,25+,26-/m0/s1
InChIKeyITLFMQBSLYZRMN-DFCKQENNSA-N
XLogP3.79
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54665807) is 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2)[C@H]1CO.
What is the InChIKey of 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is ITLFMQBSLYZRMN-DFCKQENNSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-28-24-11-10-20(19-7-5-6-18(14-19)16-27)15-23(24)26-22(25(28)17-30)12-13-29(26)33(31,32)21-8-3-2-4-9-21/h2-11,14-15,22,25-26,30H,12-13,17H2,1H3/t22-,25+,26-/m0/s1.
What are the key properties of 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 459.57 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54665807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).