2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile

C19H26N4O2 — CID 72936053

IUPAC2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCN1CCN(C[C@@H]2CN(C(=O)c3ccccc3C#N)C[C@@H]2CO)CC1
InChIInChI=1S/C19H26N4O2/c1-21-6-8-22(9-7-21)11-16-12-23(13-17(16)14-24)19(25)18-5-3-2-4-15(18)10-20/h2-5,16-17,24H,6-9,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyCSLVHKAKMHAHTD-IAGOWNOFSA-N
MW342.44 g/mol
LogP0.49
Rot. Bonds4

About 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile

2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 72936053) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile
PubChem CID72936053
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCN1CCN(C[C@@H]2CN(C(=O)c3ccccc3C#N)C[C@@H]2CO)CC1
InChIInChI=1S/C19H26N4O2/c1-21-6-8-22(9-7-21)11-16-12-23(13-17(16)14-24)19(25)18-5-3-2-4-15(18)10-20/h2-5,16-17,24H,6-9,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyCSLVHKAKMHAHTD-IAGOWNOFSA-N
XLogP0.49
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]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

Related Compounds

N-{1-[(3-Cyanophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202561
N-{[(3S*,4S*)-3-hydroxy-1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl}-2-methylbenzamide
CID 56896364
[(3R*,4R*)-1-(2,6-dimethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704807
[(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704866
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70714436
2-[(3-Ethyl-4-isopropyl-1-piperazinyl)carbonyl]benzonitrile
CID 70715154
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70723821
[(3R*,4R*)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724787
{(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70729877
2-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70745437
[(3R*,4R*)-1-(2-ethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70748966
[(3R*,4R*)-1-(5-fluoro-2-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70762234

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile (CID 72936053) is 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile is CN1CCN(C[C@@H]2CN(C(=O)c3ccccc3C#N)C[C@@H]2CO)CC1.
What is the InChIKey of 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is CSLVHKAKMHAHTD-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-21-6-8-22(9-7-21)11-16-12-23(13-17(16)14-24)19(25)18-5-3-2-4-15(18)10-20/h2-5,16-17,24H,6-9,11-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile?
2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 342.44 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72936053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).