methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

C25H27N3O5 — CID 142620458

IUPACmethyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1OC)C(c1ccc(C)cc1C)N(C(=O)NCc1cocn1)CC2
InChIInChI=1S/C25H27N3O5/c1-15-5-6-19(16(2)9-15)23-20-11-22(31-3)21(24(29)32-4)10-17(20)7-8-28(23)25(30)26-12-18-13-33-14-27-18/h5-6,9-11,13-14,23H,7-8,12H2,1-4H3,(H,26,30)
InChIKeyVTNQZGBUEXKMOR-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.94
Rot. Bonds5

About methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 142620458) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID142620458
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namemethyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1OC)C(c1ccc(C)cc1C)N(C(=O)NCc1cocn1)CC2
InChIInChI=1S/C25H27N3O5/c1-15-5-6-19(16(2)9-15)23-20-11-22(31-3)21(24(29)32-4)10-17(20)7-8-28(23)25(30)26-12-18-13-33-14-27-18/h5-6,9-11,13-14,23H,7-8,12H2,1-4H3,(H,26,30)
InChIKeyVTNQZGBUEXKMOR-UHFFFAOYSA-N
XLogP3.94
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate with MolForge

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Related Compounds

1-(2,4-dimethylphenyl)-7-[2-(3-hydroxy-5-methoxyphenyl)ethoxy]-6-methoxy-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155471754
2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 146910710
7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155471920
1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620459
1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620498
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620496
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 162258771
1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 167640858
7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155329434
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 163283500
1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 159088899
1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167581063

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 142620458) is methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1cc2c(cc1OC)C(c1ccc(C)cc1C)N(C(=O)NCc1cocn1)CC2.
What is the InChIKey of methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is VTNQZGBUEXKMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-15-5-6-19(16(2)9-15)23-20-11-22(31-3)21(24(29)32-4)10-17(20)7-8-28(23)25(30)26-12-18-13-33-14-27-18/h5-6,9-11,13-14,23H,7-8,12H2,1-4H3,(H,26,30).
What are the key properties of methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 142620458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).