5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C31H34N2O3 — CID 2152198

IUPAC5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cccc(CN2CCc3c(OCC(=O)N4CCC(Cc5ccccc5)CC4)cccc3C2=O)c1
InChIInChI=1S/C31H34N2O3/c1-23-7-5-10-26(19-23)21-33-18-15-27-28(31(33)35)11-6-12-29(27)36-22-30(34)32-16-13-25(14-17-32)20-24-8-3-2-4-9-24/h2-12,19,25H,13-18,20-22H2,1H3
InChIKeyIITHUOGDGORYOS-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.05
Rot. Bonds7

About 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 2152198) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID2152198
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cccc(CN2CCc3c(OCC(=O)N4CCC(Cc5ccccc5)CC4)cccc3C2=O)c1
InChIInChI=1S/C31H34N2O3/c1-23-7-5-10-26(19-23)21-33-18-15-27-28(31(33)35)11-6-12-29(27)36-22-30(34)32-16-13-25(14-17-32)20-24-8-3-2-4-9-24/h2-12,19,25H,13-18,20-22H2,1H3
InChIKeyIITHUOGDGORYOS-UHFFFAOYSA-N
XLogP5.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152193
5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152182
2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide
CID 2151896
2-[(2-methylphenyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 2152225
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 5078651
1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione
CID 53053323
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
1-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)methylamino]ethanone
CID 108996770
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
2-[(4-chlorophenyl)methyl]-5-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one
CID 2152105
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
2-[5-(aminomethyl)-2-methoxyphenoxy]-1-(4-benzylpiperidin-1-yl)ethanone
CID 139677549

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 2152198) is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1cccc(CN2CCc3c(OCC(=O)N4CCC(Cc5ccccc5)CC4)cccc3C2=O)c1.
What is the InChIKey of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IITHUOGDGORYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-23-7-5-10-26(19-23)21-33-18-15-27-28(31(33)35)11-6-12-29(27)36-22-30(34)32-16-13-25(14-17-32)20-24-8-3-2-4-9-24/h2-12,19,25H,13-18,20-22H2,1H3.
What are the key properties of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 482.62 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2152198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).