1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C27H30N2O6 — CID 68503071

IUPAC1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3c(-c4ccccc4)noc3C)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C27H30N2O6/c1-17(2)15-34-27(31)29-13-12-20-14-21(10-11-22(20)25(29)26(30)32-4)33-16-23-18(3)35-28-24(23)19-8-6-5-7-9-19/h5-11,14,17,25H,12-13,15-16H2,1-4H3
InChIKeyKOZNBVCLMMLSHX-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.09
Rot. Bonds7

About 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 68503071) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID68503071
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3c(-c4ccccc4)noc3C)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C27H30N2O6/c1-17(2)15-34-27(31)29-13-12-20-14-21(10-11-22(20)25(29)26(30)32-4)33-16-23-18(3)35-28-24(23)19-8-6-5-7-9-19/h5-11,14,17,25H,12-13,15-16H2,1-4H3
InChIKeyKOZNBVCLMMLSHX-UHFFFAOYSA-N
XLogP5.09
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502366
1-O-methyl 2-O-(2-methylpropyl) 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500018
1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502183
1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68504076
1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68501493
1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502393
1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68503432
1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68501080
1-O-methyl 2-O-(2-methylpropyl) 6-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500236
2-[6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 45380942
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 68503071) is 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3c(-c4ccccc4)noc3C)cc2CCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is KOZNBVCLMMLSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-17(2)15-34-27(31)29-13-12-20-14-21(10-11-22(20)25(29)26(30)32-4)33-16-23-18(3)35-28-24(23)19-8-6-5-7-9-19/h5-11,14,17,25H,12-13,15-16H2,1-4H3.
What are the key properties of 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 478.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 68503071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).