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

C26H25N3O3S — CID 54666070

IUPAC4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(C#N)cc4)cc3[C@@H]21
InChIInChI=1S/C26H25N3O3S/c1-17-4-2-3-5-25(17)33(31,32)29-13-12-21-24(16-30)28-23-11-10-20(14-22(23)26(21)29)19-8-6-18(15-27)7-9-19/h2-11,14,21,24,26,28,30H,12-13,16H2,1H3/t21-,24-,26-/m1/s1
InChIKeyXZQJCCSHERLIFJ-YMVVMYQSSA-N
MW459.57 g/mol
LogP4.07
Rot. Bonds4

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

4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54666070) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54666070
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(C#N)cc4)cc3[C@@H]21
InChIInChI=1S/C26H25N3O3S/c1-17-4-2-3-5-25(17)33(31,32)29-13-12-21-24(16-30)28-23-11-10-20(14-22(23)26(21)29)19-8-6-18(15-27)7-9-19/h2-11,14,21,24,26,28,30H,12-13,16H2,1H3/t21-,24-,26-/m1/s1
InChIKeyXZQJCCSHERLIFJ-YMVVMYQSSA-N
XLogP4.07
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54666070) is 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(C#N)cc4)cc3[C@@H]21.
What is the InChIKey of 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is XZQJCCSHERLIFJ-YMVVMYQSSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-17-4-2-3-5-25(17)33(31,32)29-13-12-21-24(16-30)28-23-11-10-20(14-22(23)26(21)29)19-8-6-18(15-27)7-9-19/h2-11,14,21,24,26,28,30H,12-13,16H2,1H3/t21-,24-,26-/m1/s1.
What are the key properties of 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 459.57 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54666070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).