4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile

C20H22N4O — CID 129400968

IUPAC4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCN(Cc1cccnc1)C[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C20H22N4O/c1-23(13-17-3-2-9-22-12-17)14-18-8-10-24(15-18)20(25)19-6-4-16(11-21)5-7-19/h2-7,9,12,18H,8,10,13-15H2,1H3/t18-/m0/s1
InChIKeyAWKNZNSTKLRPJX-SFHVURJKSA-N
MW334.42 g/mol
LogP2.55
Rot. Bonds5

About 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile

4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 129400968) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
PubChem CID129400968
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESCN(Cc1cccnc1)C[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C20H22N4O/c1-23(13-17-3-2-9-22-12-17)14-18-8-10-24(15-18)20(25)19-6-4-16(11-21)5-7-19/h2-7,9,12,18H,8,10,13-15H2,1H3/t18-/m0/s1
InChIKeyAWKNZNSTKLRPJX-SFHVURJKSA-N
XLogP2.55
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 128970177
(3-methyl-1,2-oxazol-5-yl)-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 129400971
[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 128997703
(3,5-dimethylfuran-2-yl)-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 129401079
N-cyclopent-3-en-1-yl-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 128997042
3-methoxy-1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 128997268
(2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one
CID 129401051
2-(furan-3-yl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129400998
2,5,6-trimethyl-4-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]pyridazin-3-one
CID 127975170
2-(3-fluorophenyl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401045
1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 128997041
(3S)-N-(4-methyl-3-pyridinyl)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 129342529

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile (CID 129400968) is 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile is CN(Cc1cccnc1)C[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is AWKNZNSTKLRPJX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O/c1-23(13-17-3-2-9-22-12-17)14-18-8-10-24(15-18)20(25)19-6-4-16(11-21)5-7-19/h2-7,9,12,18H,8,10,13-15H2,1H3/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile?
4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 334.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 129400968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).