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

C23H26N2O3 — CID 3236559

IUPAC3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCCCC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C23H26N2O3/c1-24-21(16-10-12-17(28-2)13-11-16)20(23(27)25-14-6-3-7-15-25)18-8-4-5-9-19(18)22(24)26/h4-5,8-13,20-21H,3,6-7,14-15H2,1-2H3
InChIKeyDALVEJRMRIXIMC-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.62
Rot. Bonds3

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

3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 3236559) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID3236559
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCCCC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C23H26N2O3/c1-24-21(16-10-12-17(28-2)13-11-16)20(23(27)25-14-6-3-7-15-25)18-8-4-5-9-19(18)22(24)26/h4-5,8-13,20-21H,3,6-7,14-15H2,1-2H3
InChIKeyDALVEJRMRIXIMC-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.62
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-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 3236559) is 3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is COc1ccc(C2C(C(=O)N3CCCCC3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is DALVEJRMRIXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-24-21(16-10-12-17(28-2)13-11-16)20(23(27)25-14-6-3-7-15-25)18-8-4-5-9-19(18)22(24)26/h4-5,8-13,20-21H,3,6-7,14-15H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
3-(4-methoxyphenyl)-2-methyl-4-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 378.47 g/mol, XLogP of 3.62, 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-(piperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3236559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).