(3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

C27H32N4O2 — CID 54665179

IUPAC(3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@H]1CO
InChIInChI=1S/C27H32N4O2/c1-30-24-11-10-20(19-7-5-6-18(14-19)16-28)15-23(24)26-22(25(30)17-32)12-13-31(26)27(33)29-21-8-3-2-4-9-21/h5-7,10-11,14-15,21-22,25-26,32H,2-4,8-9,12-13,17H2,1H3,(H,29,33)/t22-,25-,26-/m1/s1
InChIKeyDMOXRIFYDYXMLV-DNRSQYFGSA-N
MW444.58 g/mol
LogP4.44
Rot. Bonds3

About (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

(3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54665179) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54665179
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@H]1CO
InChIInChI=1S/C27H32N4O2/c1-30-24-11-10-20(19-7-5-6-18(14-19)16-28)15-23(24)26-22(25(30)17-32)12-13-31(26)27(33)29-21-8-3-2-4-9-21/h5-7,10-11,14-15,21-22,25-26,32H,2-4,8-9,12-13,17H2,1H3,(H,29,33)/t22-,25-,26-/m1/s1
InChIKeyDMOXRIFYDYXMLV-DNRSQYFGSA-N
XLogP4.44
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54665179) is (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@H]1CO.
What is the InChIKey of (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is DMOXRIFYDYXMLV-DNRSQYFGSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-30-24-11-10-20(19-7-5-6-18(14-19)16-28)15-23(24)26-22(25(30)17-32)12-13-31(26)27(33)29-21-8-3-2-4-9-21/h5-7,10-11,14-15,21-22,25-26,32H,2-4,8-9,12-13,17H2,1H3,(H,29,33)/t22-,25-,26-/m1/s1.
What are the key properties of (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-8-(3-cyanophenyl)-N-cyclohexyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54665179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).