1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C24H28FNO5 — CID 68502183

IUPAC1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccc(F)c(C)c3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C24H28FNO5/c1-15(2)13-31-24(28)26-10-9-18-12-19(6-7-20(18)22(26)23(27)29-4)30-14-17-5-8-21(25)16(3)11-17/h5-8,11-12,15,22H,9-10,13-14H2,1-4H3
InChIKeySCXKRZGCCIXZIU-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.58
Rot. Bonds6

About 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 68502183) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID68502183
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccc(F)c(C)c3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C24H28FNO5/c1-15(2)13-31-24(28)26-10-9-18-12-19(6-7-20(18)22(26)23(27)29-4)30-14-17-5-8-21(25)16(3)11-17/h5-8,11-12,15,22H,9-10,13-14H2,1-4H3
InChIKeySCXKRZGCCIXZIU-UHFFFAOYSA-N
XLogP4.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 68502183) is 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3ccc(F)c(C)c3)cc2CCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is SCXKRZGCCIXZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-15(2)13-31-24(28)26-10-9-18-12-19(6-7-20(18)22(26)23(27)29-4)30-14-17-5-8-21(25)16(3)11-17/h5-8,11-12,15,22H,9-10,13-14H2,1-4H3.
What are the key properties of 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 429.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 68502183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).