dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate

C32H35NO6 — CID 142960066

IUPACdimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(Cc1ccccc1)(C(=O)OC)N(C(=O)c1ccc(C(C)(C)C)c(OC)c1)C2
InChIInChI=1S/C32H35NO6/c1-31(2,3)26-15-14-22(17-27(26)37-4)28(34)33-20-24-13-12-23(29(35)38-5)16-25(24)19-32(33,30(36)39-6)18-21-10-8-7-9-11-21/h7-17H,18-20H2,1-6H3
InChIKeyVDAWVEKRPCWDNP-UHFFFAOYSA-N
MW529.63 g/mol
LogP5.13
Rot. Bonds6

About dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate

dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate (PubChem CID 142960066) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate
PubChem CID142960066
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Namedimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(Cc1ccccc1)(C(=O)OC)N(C(=O)c1ccc(C(C)(C)C)c(OC)c1)C2
InChIInChI=1S/C32H35NO6/c1-31(2,3)26-15-14-22(17-27(26)37-4)28(34)33-20-24-13-12-23(29(35)38-5)16-25(24)19-32(33,30(36)39-6)18-21-10-8-7-9-11-21/h7-17H,18-20H2,1-6H3
InChIKeyVDAWVEKRPCWDNP-UHFFFAOYSA-N
XLogP5.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate 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

methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate
CID 143091664
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3H-isoindole-1-carboxylic acid
CID 11362754
2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid
CID 11385560
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid
CID 11213262
1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid
CID 11408162
benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate
CID 90922899
2-methylpropyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 90908881
(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10414829
methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878
[(2R,4R,5R)-2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
CID 69143263
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid
CID 69144917
methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 171063622

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate?
The IUPAC name of dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate (CID 142960066) is dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate?
The canonical SMILES for dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate is COC(=O)c1ccc2c(c1)CC(Cc1ccccc1)(C(=O)OC)N(C(=O)c1ccc(C(C)(C)C)c(OC)c1)C2.
What is the InChIKey of dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate?
The InChIKey is VDAWVEKRPCWDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO6/c1-31(2,3)26-15-14-22(17-27(26)37-4)28(34)33-20-24-13-12-23(29(35)38-5)16-25(24)19-32(33,30(36)39-6)18-21-10-8-7-9-11-21/h7-17H,18-20H2,1-6H3.
What are the key properties of dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate?
dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate has a molecular weight of 529.63 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate is sourced from PubChem (CID 142960066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).