2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate

C25H31NO5 — CID 146910710

IUPAC2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1OC)C(c1ccc(C)cc1C)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C25H31NO5/c1-15-8-9-18(16(2)12-15)22-19-14-21(29-6)20(23(27)30-7)13-17(19)10-11-26(22)24(28)31-25(3,4)5/h8-9,12-14,22H,10-11H2,1-7H3
InChIKeyABFXRHOCVZSBIC-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.98
Rot. Bonds3

About 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate

2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate (PubChem CID 146910710) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
PubChem CID146910710
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1OC)C(c1ccc(C)cc1C)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C25H31NO5/c1-15-8-9-18(16(2)12-15)22-19-14-21(29-6)20(23(27)30-7)13-17(19)10-11-26(22)24(28)31-25(3,4)5/h8-9,12-14,22H,10-11H2,1-7H3
InChIKeyABFXRHOCVZSBIC-UHFFFAOYSA-N
XLogP4.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate with MolForge

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Related Compounds

methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 142620458
1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167581063
tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952659
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 163283500
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620496
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 161309947
tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172804672
tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957231

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate (CID 146910710) is 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate is COC(=O)c1cc2c(cc1OC)C(c1ccc(C)cc1C)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
The InChIKey is ABFXRHOCVZSBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-15-8-9-18(16(2)12-15)22-19-14-21(29-6)20(23(27)30-7)13-17(19)10-11-26(22)24(28)31-25(3,4)5/h8-9,12-14,22H,10-11H2,1-7H3.
What are the key properties of 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate is sourced from PubChem (CID 146910710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).