4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile

C27H26N4O — CID 144929665

IUPAC4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
SMILESCc1cn(-c2ccc(NCC(C)(C)N)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C27H26N4O/c1-18-16-31(22-13-11-21(12-14-22)30-17-27(2,3)29)26(32)24-6-4-5-23(25(18)24)20-9-7-19(15-28)8-10-20/h4-14,16,30H,17,29H2,1-3H3
InChIKeyAXDKMHXKHZGVLB-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.99
Rot. Bonds5

About 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile

4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile (PubChem CID 144929665) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
PubChem CID144929665
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
SMILESCc1cn(-c2ccc(NCC(C)(C)N)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C27H26N4O/c1-18-16-31(22-13-11-21(12-14-22)30-17-27(2,3)29)26(32)24-6-4-5-23(25(18)24)20-9-7-19(15-28)8-10-20/h4-14,16,30H,17,29H2,1-3H3
InChIKeyAXDKMHXKHZGVLB-UHFFFAOYSA-N
XLogP4.99
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-[4-(cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 118407012
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
5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
CID 139470813
6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
CID 118407267
4-[6-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-8-methyl-5-oxo-2,6-naphthyridin-1-yl]benzonitrile
CID 126518157
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 25113145
ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
CID 126517958
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
4-[3-[9-(4-cyanophenyl)carbazol-4-yl]carbazol-9-yl]benzonitrile
CID 122384230
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
CID 155443203
4-(5-oxo-8-pyrazolidin-4-yl-1,6-naphthyridin-6-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The IUPAC name of 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile (CID 144929665) is 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile is Cc1cn(-c2ccc(NCC(C)(C)N)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12.
What is the InChIKey of 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The InChIKey is AXDKMHXKHZGVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-18-16-31(22-13-11-21(12-14-22)30-17-27(2,3)29)26(32)24-6-4-5-23(25(18)24)20-9-7-19(15-28)8-10-20/h4-14,16,30H,17,29H2,1-3H3.
What are the key properties of 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile has a molecular weight of 422.53 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile is sourced from PubChem (CID 144929665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).