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

C27H27N3O3S — CID 54665002

IUPAC3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(C#N)c4)cc3[C@@H]21
InChIInChI=1S/C27H27N3O3S/c1-18-6-3-4-9-26(18)34(32,33)30-13-12-22-25(17-31)29(2)24-11-10-21(15-23(24)27(22)30)20-8-5-7-19(14-20)16-28/h3-11,14-15,22,25,27,31H,12-13,17H2,1-2H3/t22-,25-,27-/m1/s1
InChIKeyNGROXWJPGSKSFY-AVPJRLCVSA-N
MW473.60 g/mol
LogP4.10
Rot. Bonds4

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

3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54665002) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54665002
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(C#N)c4)cc3[C@@H]21
InChIInChI=1S/C27H27N3O3S/c1-18-6-3-4-9-26(18)34(32,33)30-13-12-22-25(17-31)29(2)24-11-10-21(15-23(24)27(22)30)20-8-5-7-19(14-20)16-28/h3-11,14-15,22,25,27,31H,12-13,17H2,1-2H3/t22-,25-,27-/m1/s1
InChIKeyNGROXWJPGSKSFY-AVPJRLCVSA-N
XLogP4.10
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-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-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54665002) is 3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4cccc(C#N)c4)cc3[C@@H]21.
What is the InChIKey of 3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is NGROXWJPGSKSFY-AVPJRLCVSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-18-6-3-4-9-26(18)34(32,33)30-13-12-22-25(17-31)29(2)24-11-10-21(15-23(24)27(22)30)20-8-5-7-19(14-20)16-28/h3-11,14-15,22,25,27,31H,12-13,17H2,1-2H3/t22-,25-,27-/m1/s1.
What are the key properties of 3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 473.60 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54665002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).