3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

C24H28N2O3 — CID 3238426

IUPAC3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCC(C)CC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C24H28N2O3/c1-16-12-14-26(15-13-16)24(28)21-19-6-4-5-7-20(19)23(27)25(2)22(21)17-8-10-18(29-3)11-9-17/h4-11,16,21-22H,12-15H2,1-3H3
InChIKeyLOEXMHHZJNIPPB-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.86
Rot. Bonds3

About 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 3238426) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID3238426
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCC(C)CC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C24H28N2O3/c1-16-12-14-26(15-13-16)24(28)21-19-6-4-5-7-20(19)23(27)25(2)22(21)17-8-10-18(29-3)11-9-17/h4-11,16,21-22H,12-15H2,1-3H3
InChIKeyLOEXMHHZJNIPPB-UHFFFAOYSA-N
XLogP3.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 3238426) is 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is COc1ccc(C2C(C(=O)N3CCC(C)CC3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is LOEXMHHZJNIPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-12-14-26(15-13-16)24(28)21-19-6-4-5-7-20(19)23(27)25(2)22(21)17-8-10-18(29-3)11-9-17/h4-11,16,21-22H,12-15H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 392.50 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3238426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).