methyl 1-methyl-3-phenylisoquinoline-4-carboxylate

C18H15NO2 — CID 138972318

IUPACmethyl 1-methyl-3-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nc(C)c2ccccc12
InChIInChI=1S/C18H15NO2/c1-12-14-10-6-7-11-15(14)16(18(20)21-2)17(19-12)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyCAFJBBPCEYMBLJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP4.00
Rot. Bonds2

About methyl 1-methyl-3-phenylisoquinoline-4-carboxylate

methyl 1-methyl-3-phenylisoquinoline-4-carboxylate (PubChem CID 138972318) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 1-methyl-3-phenylisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-phenylisoquinoline-4-carboxylate
PubChem CID138972318
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Namemethyl 1-methyl-3-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nc(C)c2ccccc12
InChIInChI=1S/C18H15NO2/c1-12-14-10-6-7-11-15(14)16(18(20)21-2)17(19-12)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyCAFJBBPCEYMBLJ-UHFFFAOYSA-N
XLogP4.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045136
methyl 4,6-diphenyl-2-(trichloromethyl)pyrimidine-5-carboxylate
CID 134914814
methyl acridine-9-carboxylate
CID 21211
methyl 4-methyl-2-[methyl(methylsulfonyl)amino]-6-phenylpyrimidine-5-carboxylate
CID 11151816
4-ethyl-1-methyl-3-phenylisoquinoline
CID 44606951
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
CID 22831861
methyl 3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxylate
CID 10781962
azane;1,4-dimethyl-3-phenylisoquinoline
CID 175418789
dimethyl 3,4-dimethylnaphthalene-1,2-dicarboxylate
CID 151167949
methyl 2,4-diphenyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 91926588

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-phenylisoquinoline-4-carboxylate?
The IUPAC name of methyl 1-methyl-3-phenylisoquinoline-4-carboxylate (CID 138972318) is methyl 1-methyl-3-phenylisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-phenylisoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-methyl-3-phenylisoquinoline-4-carboxylate is COC(=O)c1c(-c2ccccc2)nc(C)c2ccccc12.
What is the InChIKey of methyl 1-methyl-3-phenylisoquinoline-4-carboxylate?
The InChIKey is CAFJBBPCEYMBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12-14-10-6-7-11-15(14)16(18(20)21-2)17(19-12)13-8-4-3-5-9-13/h3-11H,1-2H3.
What are the key properties of methyl 1-methyl-3-phenylisoquinoline-4-carboxylate?
methyl 1-methyl-3-phenylisoquinoline-4-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-phenylisoquinoline-4-carboxylate is sourced from PubChem (CID 138972318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).