4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile

C39H45N3O2 — CID 144929776

IUPAC4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
SMILESCc1cn(-c2ccc(N3CC(C)CC(C(C)CC(=O)C(C)(C)C)C(C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C39H45N3O2/c1-25-19-35(26(2)20-36(43)39(5,6)7)27(3)23-41(22-25)31-15-17-32(18-16-31)42-24-28(4)37-33(9-8-10-34(37)38(42)44)30-13-11-29(21-40)12-14-30/h8-18,24-27,35H,19-20,22-23H2,1-7H3
InChIKeyPQPXZSPXSOFQAB-UHFFFAOYSA-N
MW587.81 g/mol
LogP8.58
Rot. Bonds6

About 4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile

4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile (PubChem CID 144929776) has the molecular formula C39H45N3O2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
PubChem CID144929776
Molecular FormulaC39H45N3O2
Molecular Weight587.81 g/mol
Exact Mass587.35
IUPAC Name4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
SMILESCc1cn(-c2ccc(N3CC(C)CC(C(C)CC(=O)C(C)(C)C)C(C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C39H45N3O2/c1-25-19-35(26(2)20-36(43)39(5,6)7)27(3)23-41(22-25)31-15-17-32(18-16-31)42-24-28(4)37-33(9-8-10-34(37)38(42)44)30-13-11-29(21-40)12-14-30/h8-18,24-27,35H,19-20,22-23H2,1-7H3
InChIKeyPQPXZSPXSOFQAB-UHFFFAOYSA-N
XLogP8.58
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 58.58
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-[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-[(2-amino-2-methylpropyl)amino]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile
CID 144929665
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
5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
CID 139470813
4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518389
4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile
CID 153386607
8-(4-cyanophenyl)-3-[4-[(2R)-2,6-dimethylmorpholin-4-yl]phenyl]quinoline-4-carbonitrile
CID 126517828
4-[3-[4-[4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517970
4-[3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(methylamino)quinolin-8-yl]benzonitrile
CID 126518515
4-[3-[6-[(3R)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518125

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The IUPAC name of 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) is 4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile is Cc1cn(-c2ccc(N3CC(C)CC(C(C)CC(=O)C(C)(C)C)C(C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)cc3)c12.
What is the InChIKey of 4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
The InChIKey is PQPXZSPXSOFQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O2/c1-25-19-35(26(2)20-36(43)39(5,6)7)27(3)23-41(22-25)31-15-17-32(18-16-31)42-24-28(4)37-33(9-8-10-34(37)38(42)44)30-13-11-29(21-40)12-14-30/h8-18,24-27,35H,19-20,22-23H2,1-7H3.
What are the key properties of 4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile?
4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile has a molecular weight of 587.81 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(5,5-dimethyl-4-oxohexan-2-yl)-3,6-dimethylazepan-1-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]benzonitrile is sourced from PubChem (CID 144929776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).