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

C26H29N3O5 — CID 68501080

IUPAC1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccc(-n4ccnc4)cc3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C26H29N3O5/c1-18(2)15-34-26(31)29-12-10-20-14-22(8-9-23(20)24(29)25(30)32-3)33-16-19-4-6-21(7-5-19)28-13-11-27-17-28/h4-9,11,13-14,17-18,24H,10,12,15-16H2,1-3H3
InChIKeyXDDOZNMZRGLFKW-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.32
Rot. Bonds7

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

1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 68501080) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID68501080
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3ccc(-n4ccnc4)cc3)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C26H29N3O5/c1-18(2)15-34-26(31)29-12-10-20-14-22(8-9-23(20)24(29)25(30)32-3)33-16-19-4-6-21(7-5-19)28-13-11-27-17-28/h4-9,11,13-14,17-18,24H,10,12,15-16H2,1-3H3
InChIKeyXDDOZNMZRGLFKW-UHFFFAOYSA-N
XLogP4.32
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.32
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-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 68501080) is 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3ccc(-n4ccnc4)cc3)cc2CCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is XDDOZNMZRGLFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-18(2)15-34-26(31)29-12-10-20-14-22(8-9-23(20)24(29)25(30)32-3)33-16-19-4-6-21(7-5-19)28-13-11-27-17-28/h4-9,11,13-14,17-18,24H,10,12,15-16H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.32, 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-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 68501080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).