diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate

C24H27NO5 — CID 10024482

IUPACdiethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(cccc2Cc2ccc(OC)c(C)c2)C=N1
InChIInChI=1S/C24H27NO5/c1-5-29-22(26)24(23(27)30-6-2)14-20-18(8-7-9-19(20)15-25-24)13-17-10-11-21(28-4)16(3)12-17/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyLDWHWEUNRMLHRX-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.43
Rot. Bonds7

About diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate

diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate (PubChem CID 10024482) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate
PubChem CID10024482
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namediethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(cccc2Cc2ccc(OC)c(C)c2)C=N1
InChIInChI=1S/C24H27NO5/c1-5-29-22(26)24(23(27)30-6-2)14-20-18(8-7-9-19(20)15-25-24)13-17-10-11-21(28-4)16(3)12-17/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyLDWHWEUNRMLHRX-UHFFFAOYSA-N
XLogP3.43
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate
CID 10363295
ethyl 2-amino-4,7-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 91306842
2-(4-methoxy-3-methylphenyl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 100684189
N-benzyl-N-ethyl-2-(4-methoxy-3-methylphenyl)acetamide
CID 100769618
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
ethyl 4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylbenzoate
CID 100608391
(4-methoxy-3-methylphenyl)methylphosphane
CID 89138390
2-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)acetamide
CID 16848496
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
2,6-dimethoxy-N-[(4-methoxy-3-methylphenyl)methyl]benzamide
CID 110779766
2-(4-methoxy-3-methylphenyl)-N-(3-methylphenyl)acetamide
CID 16848486
1-amino-N-[2-(4-methoxy-3-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189923

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate?
The IUPAC name of diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate (CID 10024482) is diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate?
The canonical SMILES for diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c(cccc2Cc2ccc(OC)c(C)c2)C=N1.
What is the InChIKey of diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate?
The InChIKey is LDWHWEUNRMLHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-5-29-22(26)24(23(27)30-6-2)14-20-18(8-7-9-19(20)15-25-24)13-17-10-11-21(28-4)16(3)12-17/h7-12,15H,5-6,13-14H2,1-4H3.
What are the key properties of diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate?
diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate has a molecular weight of 409.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4-methoxy-3-methylphenyl)methyl]-4H-isoquinoline-3,3-dicarboxylate is sourced from PubChem (CID 10024482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).