ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C33H39NO4 — CID 129188035

IUPACethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C33H39NO4/c1-8-37-32(36)30(38-33(5,6)7)29-23(4)28-26(22(3)27(29)25-16-14-21(2)15-17-25)18-19-34(31(28)35)20-24-12-10-9-11-13-24/h9-17,30H,8,18-20H2,1-7H3
InChIKeyBKCSOIYFCQGEAT-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.90
Rot. Bonds7

About ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129188035) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID129188035
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Nameethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C33H39NO4/c1-8-37-32(36)30(38-33(5,6)7)29-23(4)28-26(22(3)27(29)25-16-14-21(2)15-17-25)18-19-34(31(28)35)20-24-12-10-9-11-13-24/h9-17,30H,8,18-20H2,1-7H3
InChIKeyBKCSOIYFCQGEAT-UHFFFAOYSA-N
XLogP6.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118679393
(2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563111
methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 140798172
benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118583977
ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate
CID 129195556
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379287
(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187825
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310572
2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71711819
(2S)-2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129194728
2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379587
(2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583920

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129188035) is ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)CCN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is BKCSOIYFCQGEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO4/c1-8-37-32(36)30(38-33(5,6)7)29-23(4)28-26(22(3)27(29)25-16-14-21(2)15-17-25)18-19-34(31(28)35)20-24-12-10-9-11-13-24/h9-17,30H,8,18-20H2,1-7H3.
What are the key properties of ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 513.68 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129188035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).