1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one

C24H31ClN2O — CID 54514460

IUPAC1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one
SMILESCC(C)N(CCC1(C)C(=O)NC(c2ccc(Cl)cc2)c2ccccc21)C(C)C
InChIInChI=1S/C24H31ClN2O/c1-16(2)27(17(3)4)15-14-24(5)21-9-7-6-8-20(21)22(26-23(24)28)18-10-12-19(25)13-11-18/h6-13,16-17,22H,14-15H2,1-5H3,(H,26,28)
InChIKeyYLLAICZAJWYNKR-UHFFFAOYSA-N
MW398.98 g/mol
LogP5.33
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one (PubChem CID 54514460) has the molecular formula C24H31ClN2O and a molecular weight of 398.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one
PubChem CID54514460
Molecular FormulaC24H31ClN2O
Molecular Weight398.98 g/mol
Exact Mass398.21
IUPAC Name1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one
SMILESCC(C)N(CCC1(C)C(=O)NC(c2ccc(Cl)cc2)c2ccccc21)C(C)C
InChIInChI=1S/C24H31ClN2O/c1-16(2)27(17(3)4)15-14-24(5)21-9-7-6-8-20(21)22(26-23(24)28)18-10-12-19(25)13-11-18/h6-13,16-17,22H,14-15H2,1-5H3,(H,26,28)
InChIKeyYLLAICZAJWYNKR-UHFFFAOYSA-N
XLogP5.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.98
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one (CID 54514460) is 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one is CC(C)N(CCC1(C)C(=O)NC(c2ccc(Cl)cc2)c2ccccc21)C(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one?
The InChIKey is YLLAICZAJWYNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O/c1-16(2)27(17(3)4)15-14-24(5)21-9-7-6-8-20(21)22(26-23(24)28)18-10-12-19(25)13-11-18/h6-13,16-17,22H,14-15H2,1-5H3,(H,26,28).
What are the key properties of 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one has a molecular weight of 398.98 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 54514460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).