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

C29H31NO4 — CID 129195556

IUPACethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)CC(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C29H31NO4/c1-5-34-29(33)28(32)27-20(4)24-17-30(16-21-9-7-6-8-10-21)25(31)15-23(24)19(3)26(27)22-13-11-18(2)12-14-22/h6-14,28,32H,5,15-17H2,1-4H3
InChIKeyKLMCOMNKSKKKKM-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.96
Rot. Bonds6

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

ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate (PubChem CID 129195556) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate
PubChem CID129195556
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Nameethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)CC(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C29H31NO4/c1-5-34-29(33)28(32)27-20(4)24-17-30(16-21-9-7-6-8-10-21)25(31)15-23(24)19(3)26(27)22-13-11-18(2)12-14-22/h6-14,28,32H,5,15-17H2,1-4H3
InChIKeyKLMCOMNKSKKKKM-UHFFFAOYSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate (CID 129195556) is ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate is CCOC(=O)C(O)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)CC(=O)N(Cc1ccccc1)C2.
What is the InChIKey of ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate?
The InChIKey is KLMCOMNKSKKKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-5-34-29(33)28(32)27-20(4)24-17-30(16-21-9-7-6-8-10-21)25(31)15-23(24)19(3)26(27)22-13-11-18(2)12-14-22/h6-14,28,32H,5,15-17H2,1-4H3.
What are the key properties of ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate?
ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate has a molecular weight of 457.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 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)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate is sourced from PubChem (CID 129195556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).