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

C24H26BrNO7 — CID 68502393

IUPAC1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3cc4c(cc3Br)OCO4)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C24H26BrNO7/c1-14(2)11-31-24(28)26-7-6-15-8-17(4-5-18(15)22(26)23(27)29-3)30-12-16-9-20-21(10-19(16)25)33-13-32-20/h4-5,8-10,14,22H,6-7,11-13H2,1-3H3
InChIKeyFICOTIPHXFTLID-UHFFFAOYSA-N
MW520.38 g/mol
LogP4.62
Rot. Bonds6

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

1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 68502393) has the molecular formula C24H26BrNO7 and a molecular weight of 520.38 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID68502393
Molecular FormulaC24H26BrNO7
Molecular Weight520.38 g/mol
Exact Mass519.09
IUPAC Name1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3cc4c(cc3Br)OCO4)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C24H26BrNO7/c1-14(2)11-31-24(28)26-7-6-15-8-17(4-5-18(15)22(26)23(27)29-3)30-12-16-9-20-21(10-19(16)25)33-13-32-20/h4-5,8-10,14,22H,6-7,11-13H2,1-3H3
InChIKeyFICOTIPHXFTLID-UHFFFAOYSA-N
XLogP4.62
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 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) is 1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3cc4c(cc3Br)OCO4)cc2CCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is FICOTIPHXFTLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO7/c1-14(2)11-31-24(28)26-7-6-15-8-17(4-5-18(15)22(26)23(27)29-3)30-12-16-9-20-21(10-19(16)25)33-13-32-20/h4-5,8-10,14,22H,6-7,11-13H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 520.38 g/mol, XLogP of 4.62, 6 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-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 68502393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).