4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one

C28H30N2O2 — CID 142740490

IUPAC4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one
SMILESCc1ccc2c(=O)[nH]c(-c3ccccc3C)c(-c3cccc(OCCCN(C)C)c3)c2c1
InChIInChI=1S/C28H30N2O2/c1-19-13-14-24-25(17-19)26(27(29-28(24)31)23-12-6-5-9-20(23)2)21-10-7-11-22(18-21)32-16-8-15-30(3)4/h5-7,9-14,17-18H,8,15-16H2,1-4H3,(H,29,31)
InChIKeyGSADEQBQSQBIAT-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.81
Rot. Bonds7

About 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one

4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one (PubChem CID 142740490) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one
PubChem CID142740490
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one
SMILESCc1ccc2c(=O)[nH]c(-c3ccccc3C)c(-c3cccc(OCCCN(C)C)c3)c2c1
InChIInChI=1S/C28H30N2O2/c1-19-13-14-24-25(17-19)26(27(29-28(24)31)23-12-6-5-9-20(23)2)21-10-7-11-22(18-21)32-16-8-15-30(3)4/h5-7,9-14,17-18H,8,15-16H2,1-4H3,(H,29,31)
InChIKeyGSADEQBQSQBIAT-UHFFFAOYSA-N
XLogP5.81
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one?
The IUPAC name of 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one (CID 142740490) is 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one is Cc1ccc2c(=O)[nH]c(-c3ccccc3C)c(-c3cccc(OCCCN(C)C)c3)c2c1.
What is the InChIKey of 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one?
The InChIKey is GSADEQBQSQBIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-19-13-14-24-25(17-19)26(27(29-28(24)31)23-12-6-5-9-20(23)2)21-10-7-11-22(18-21)32-16-8-15-30(3)4/h5-7,9-14,17-18H,8,15-16H2,1-4H3,(H,29,31).
What are the key properties of 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one?
4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one has a molecular weight of 426.56 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 142740490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).