4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile

C33H34N4O — CID 118407012

IUPAC4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
SMILESCc1cn(-c2ccc(N3CC(C)N(CC4CC4)C(C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C33H34N4O/c1-22-18-37(33(38)31-6-4-5-30(32(22)31)27-11-9-25(17-34)10-12-27)29-15-13-28(14-16-29)35-19-23(2)36(24(3)20-35)21-26-7-8-26/h4-6,9-16,18,23-24,26H,7-8,19-21H2,1-3H3
InChIKeyJNGBCMZMYOGLFI-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.15
Rot. Bonds5

About 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile

4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile (PubChem CID 118407012) has the molecular formula C33H34N4O and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
PubChem CID118407012
Molecular FormulaC33H34N4O
Molecular Weight502.66 g/mol
Exact Mass502.27
IUPAC Name4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
SMILESCc1cn(-c2ccc(N3CC(C)N(CC4CC4)C(C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C33H34N4O/c1-22-18-37(33(38)31-6-4-5-30(32(22)31)27-11-9-25(17-34)10-12-27)29-15-13-28(14-16-29)35-19-23(2)36(24(3)20-35)21-26-7-8-26/h4-6,9-16,18,23-24,26H,7-8,19-21H2,1-3H3
InChIKeyJNGBCMZMYOGLFI-UHFFFAOYSA-N
XLogP6.15
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[3,5-dimethyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 172944915
4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 144929776
6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
CID 118407267
4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 144929665
4-[6-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-8-methyl-5-oxo-2,6-naphthyridin-1-yl]benzonitrile
CID 126518157
5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
CID 139470813
4-[3-[4-[4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517970
8-(4-cyanophenyl)-3-[4-[(2R)-2,6-dimethylmorpholin-4-yl]phenyl]quinoline-4-carbonitrile
CID 126517828
4-[4-[[(Z)-2-[2-(4-cyanophenyl)-6-formylphenyl]prop-1-enyl]-methylamino]phenyl]-N,2,6-trimethylpiperazine-1-carboxamide
CID 139470604
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
CID 126518515
4-(5-oxo-8-pyrazolidin-4-yl-1,6-naphthyridin-6-yl)benzonitrile
CID 133081446
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile
CID 126518358

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The IUPAC name of 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile (CID 118407012) is 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile is Cc1cn(-c2ccc(N3CC(C)N(CC4CC4)C(C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12.
What is the InChIKey of 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The InChIKey is JNGBCMZMYOGLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O/c1-22-18-37(33(38)31-6-4-5-30(32(22)31)27-11-9-25(17-34)10-12-27)29-15-13-28(14-16-29)35-19-23(2)36(24(3)20-35)21-26-7-8-26/h4-6,9-16,18,23-24,26H,7-8,19-21H2,1-3H3.
What are the key properties of 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile has a molecular weight of 502.66 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile is sourced from PubChem (CID 118407012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).