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

C27H27N3O3S — CID 54664831

IUPAC4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)cc1
InChIInChI=1S/C27H27N3O3S/c1-18-3-10-22(11-4-18)34(32,33)30-14-13-23-26(17-31)29(2)25-12-9-21(15-24(25)27(23)30)20-7-5-19(16-28)6-8-20/h3-12,15,23,26-27,31H,13-14,17H2,1-2H3/t23-,26+,27-/m1/s1
InChIKeyOCTPJBYCZHYWPY-DURWQBQJSA-N
MW473.60 g/mol
LogP4.10
Rot. Bonds4

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

4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54664831) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54664831
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)cc1
InChIInChI=1S/C27H27N3O3S/c1-18-3-10-22(11-4-18)34(32,33)30-14-13-23-26(17-31)29(2)25-12-9-21(15-24(25)27(23)30)20-7-5-19(16-28)6-8-20/h3-12,15,23,26-27,31H,13-14,17H2,1-2H3/t23-,26+,27-/m1/s1
InChIKeyOCTPJBYCZHYWPY-DURWQBQJSA-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 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-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 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54664831) is 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)cc1.
What is the InChIKey of 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is OCTPJBYCZHYWPY-DURWQBQJSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-18-3-10-22(11-4-18)34(32,33)30-14-13-23-26(17-31)29(2)25-12-9-21(15-24(25)27(23)30)20-7-5-19(16-28)6-8-20/h3-12,15,23,26-27,31H,13-14,17H2,1-2H3/t23-,26+,27-/m1/s1.
What are the key properties of 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-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 4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54664831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).