methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate

C21H23N3O2 — CID 141295805

IUPACmethyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate
SMILESCCCCC(N)=C(Cc1ccc(-c2ccccc2C#N)cn1)C(=O)OC
InChIInChI=1S/C21H23N3O2/c1-3-4-9-20(23)19(21(25)26-2)12-17-11-10-16(14-24-17)18-8-6-5-7-15(18)13-22/h5-8,10-11,14H,3-4,9,12,23H2,1-2H3
InChIKeyWWINLFDMVNWZSY-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.74
Rot. Bonds7

About methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate

methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate (PubChem CID 141295805) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate
PubChem CID141295805
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namemethyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate
SMILESCCCCC(N)=C(Cc1ccc(-c2ccccc2C#N)cn1)C(=O)OC
InChIInChI=1S/C21H23N3O2/c1-3-4-9-20(23)19(21(25)26-2)12-17-11-10-16(14-24-17)18-8-6-5-7-15(18)13-22/h5-8,10-11,14H,3-4,9,12,23H2,1-2H3
InChIKeyWWINLFDMVNWZSY-UHFFFAOYSA-N
XLogP3.74
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate 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

(E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid
CID 67979624
2-[4-[(Z)-3-amino-2-formylhept-2-enyl]phenyl]benzonitrile
CID 143886533
N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]acetamide
CID 143478895
2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile
CID 174666708
2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
CID 67979300
(Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide
CID 70953315
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
CID 10384107
2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile
CID 67979511
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
CID 54377595
(Z)-2-[[6-(2-cyanophenyl)-3-pyridinyl]methyl]-3-(2-methylpropanoylamino)hept-2-enoic acid
CID 67979732
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
CID 87407188

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate?
The IUPAC name of methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate (CID 141295805) is methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate.
What is the SMILES notation for methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate?
The canonical SMILES for methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate is CCCCC(N)=C(Cc1ccc(-c2ccccc2C#N)cn1)C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate?
The InChIKey is WWINLFDMVNWZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-4-9-20(23)19(21(25)26-2)12-17-11-10-16(14-24-17)18-8-6-5-7-15(18)13-22/h5-8,10-11,14H,3-4,9,12,23H2,1-2H3.
What are the key properties of methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate?
methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoate is sourced from PubChem (CID 141295805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).