1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C21H25NO6 — CID 68502366

IUPAC1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccoc3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C21H25NO6/c1-14(2)11-28-21(24)22-8-6-16-10-17(27-13-15-7-9-26-12-15)4-5-18(16)19(22)20(23)25-3/h4-5,7,9-10,12,14,19H,6,8,11,13H2,1-3H3
InChIKeyGDNBETLNAVHXKD-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.72
Rot. Bonds6

About 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 68502366) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID68502366
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccoc3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C21H25NO6/c1-14(2)11-28-21(24)22-8-6-16-10-17(27-13-15-7-9-26-12-15)4-5-18(16)19(22)20(23)25-3/h4-5,7,9-10,12,14,19H,6,8,11,13H2,1-3H3
InChIKeyGDNBETLNAVHXKD-UHFFFAOYSA-N
XLogP3.72
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

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-[(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
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-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68504076
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-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68503071
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 71052926
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-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 68502366) is 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3ccoc3)cc2CCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is GDNBETLNAVHXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-14(2)11-28-21(24)22-8-6-16-10-17(27-13-15-7-9-26-12-15)4-5-18(16)19(22)20(23)25-3/h4-5,7,9-10,12,14,19H,6,8,11,13H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 68502366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).