2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile

C20H27N3O2 — CID 70745437

IUPAC2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H27N3O2/c21-11-16-7-3-4-8-19(16)20(25)23-13-17(18(14-23)15-24)12-22-9-5-1-2-6-10-22/h3-4,7-8,17-18,24H,1-2,5-6,9-10,12-15H2/t17-,18-/m1/s1
InChIKeyCCRQKCYXXOENPG-QZTJIDSGSA-N
MW341.45 g/mol
LogP2.11
Rot. Bonds4

About 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile

2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 70745437) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID70745437
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H27N3O2/c21-11-16-7-3-4-8-19(16)20(25)23-13-17(18(14-23)15-24)12-22-9-5-1-2-6-10-22/h3-4,7-8,17-18,24H,1-2,5-6,9-10,12-15H2/t17-,18-/m1/s1
InChIKeyCCRQKCYXXOENPG-QZTJIDSGSA-N
XLogP2.11
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]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 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile (CID 70745437) is 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1.
What is the InChIKey of 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is CCRQKCYXXOENPG-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H27N3O2/c21-11-16-7-3-4-8-19(16)20(25)23-13-17(18(14-23)15-24)12-22-9-5-1-2-6-10-22/h3-4,7-8,17-18,24H,1-2,5-6,9-10,12-15H2/t17-,18-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile?
2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 70745437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).