2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile

C25H26N4O2 — CID 164766073

IUPAC2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile
SMILESC=CC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2c2ccccc2C#N)CC1
InChIInChI=1S/C25H26N4O2/c1-2-23(30)27-13-15-28(16-14-27)24(31)18-29-12-11-19-7-3-5-9-21(19)25(29)22-10-6-4-8-20(22)17-26/h2-10,25H,1,11-16,18H2
InChIKeyNYSBLXHNYQUKPJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.36
Rot. Bonds4

About 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile

2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile (PubChem CID 164766073) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile
PubChem CID164766073
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile
SMILESC=CC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2c2ccccc2C#N)CC1
InChIInChI=1S/C25H26N4O2/c1-2-23(30)27-13-15-28(16-14-27)24(31)18-29-12-11-19-7-3-5-9-21(19)25(29)22-10-6-4-8-20(22)17-26/h2-10,25H,1,11-16,18H2
InChIKeyNYSBLXHNYQUKPJ-UHFFFAOYSA-N
XLogP2.36
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]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

1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 164766065
1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 165091299
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one
CID 165027492
2-cyclohexylbenzonitrile;prop-2-enoic acid
CID 66660132
2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86955326
2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 56833326
2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159
1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 144832355
(1S)-2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 92901195
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
1-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 166406128

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile?
The IUPAC name of 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile (CID 164766073) is 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile.
What is the SMILES notation for 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile?
The canonical SMILES for 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile is C=CC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2c2ccccc2C#N)CC1.
What is the InChIKey of 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile?
The InChIKey is NYSBLXHNYQUKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-2-23(30)27-13-15-28(16-14-27)24(31)18-29-12-11-19-7-3-5-9-21(19)25(29)22-10-6-4-8-20(22)17-26/h2-10,25H,1,11-16,18H2.
What are the key properties of 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile?
2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile has a molecular weight of 414.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile is sourced from PubChem (CID 164766073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).