4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile

C20H20N2O2 — CID 146120474

IUPAC4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H](CO)[C@@H]3COc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C20H20N2O2/c21-9-14-5-7-15(8-6-14)10-22-11-16(12-23)18-13-24-19-4-2-1-3-17(19)20(18)22/h1-8,16,18,20,23H,10-13H2/t16-,18-,20-/m0/s1
InChIKeyUVFAWYZTGVRXPB-QRFRQXIXSA-N
MW320.39 g/mol
LogP2.73
Rot. Bonds3

About 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile

4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 146120474) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile
PubChem CID146120474
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H](CO)[C@@H]3COc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C20H20N2O2/c21-9-14-5-7-15(8-6-14)10-22-11-16(12-23)18-13-24-19-4-2-1-3-17(19)20(18)22/h1-8,16,18,20,23H,10-13H2/t16-,18-,20-/m0/s1
InChIKeyUVFAWYZTGVRXPB-QRFRQXIXSA-N
XLogP2.73
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile (CID 146120474) is 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2C[C@@H](CO)[C@@H]3COc4ccccc4[C@@H]32)cc1.
What is the InChIKey of 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is UVFAWYZTGVRXPB-QRFRQXIXSA-N. The full InChI is InChI=1S/C20H20N2O2/c21-9-14-5-7-15(8-6-14)10-22-11-16(12-23)18-13-24-19-4-2-1-3-17(19)20(18)22/h1-8,16,18,20,23H,10-13H2/t16-,18-,20-/m0/s1.
What are the key properties of 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile?
4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 320.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146120474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).