ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate

C26H29NO5 — CID 21219406

IUPACethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCCOC(=O)C12CCC(=O)CC1(c1cccc(OC)c1)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C26H29NO5/c1-3-32-24(30)26-13-12-21(28)17-25(26,20-10-7-11-22(16-20)31-2)14-15-27(23(26)29)18-19-8-5-4-6-9-19/h4-11,16H,3,12-15,17-18H2,1-2H3
InChIKeyJATMZTJUMGJCTM-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.67
Rot. Bonds6

About ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate

ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate (PubChem CID 21219406) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
PubChem CID21219406
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Nameethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCCOC(=O)C12CCC(=O)CC1(c1cccc(OC)c1)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C26H29NO5/c1-3-32-24(30)26-13-12-21(28)17-25(26,20-10-7-11-22(16-20)31-2)14-15-27(23(26)29)18-19-8-5-4-6-9-19/h4-11,16H,3,12-15,17-18H2,1-2H3
InChIKeyJATMZTJUMGJCTM-UHFFFAOYSA-N
XLogP3.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219402
(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693160
methyl 2-(cyclopropylmethyl)-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219403
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
1-benzyl-3-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 10063941
8a-hydroxy-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dione
CID 19435415
ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate
CID 15811875
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
(4aR,8aS)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693012
(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
1-benzyl-4-(3-methoxyphenyl)-N-oxopiperidine-4-carboxamide
CID 57241703

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The IUPAC name of ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate (CID 21219406) is ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The canonical SMILES for ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate is CCOC(=O)C12CCC(=O)CC1(c1cccc(OC)c1)CCN(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The InChIKey is JATMZTJUMGJCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-3-32-24(30)26-13-12-21(28)17-25(26,20-10-7-11-22(16-20)31-2)14-15-27(23(26)29)18-19-8-5-4-6-9-19/h4-11,16H,3,12-15,17-18H2,1-2H3.
What are the key properties of ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 21219406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).