ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate

C19H17NO3 — CID 138972364

IUPACethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC)cc2)cc2ccccc12
InChIInChI=1S/C19H17NO3/c1-3-23-19(21)18-16-7-5-4-6-14(16)12-17(20-18)13-8-10-15(22-2)11-9-13/h4-12H,3H2,1-2H3
InChIKeySJMIAYPYZVTSSB-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.09
Rot. Bonds4

About ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate

ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate (PubChem CID 138972364) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate
PubChem CID138972364
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Nameethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC)cc2)cc2ccccc12
InChIInChI=1S/C19H17NO3/c1-3-23-19(21)18-16-7-5-4-6-14(16)12-17(20-18)13-8-10-15(22-2)11-9-13/h4-12H,3H2,1-2H3
InChIKeySJMIAYPYZVTSSB-UHFFFAOYSA-N
XLogP4.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethyl 6-(4-methoxyphenyl)pyridazine-4-carboxylate
CID 121205212
1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline
CID 175029706
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
ethyl 3-(4-methoxybenzoyl)quinoline-2-carboxylate
CID 176908691
ethyl 6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 2346898
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500
ethyl 6-methoxy-4-naphthalen-2-ylquinoline-2-carboxylate
CID 132534382
1-[(4-ethylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)isoquinoline;methane
CID 162101226
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylethyl)isoquinoline-1-carboxamide
CID 176957455

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate (CID 138972364) is ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate is CCOC(=O)c1nc(-c2ccc(OC)cc2)cc2ccccc12.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate?
The InChIKey is SJMIAYPYZVTSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-23-19(21)18-16-7-5-4-6-14(16)12-17(20-18)13-8-10-15(22-2)11-9-13/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate?
ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate is sourced from PubChem (CID 138972364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).