methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate

C18H15NO4 — CID 2095769

IUPACmethyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c2ccccc2c1OCc1ccccc1
InChIInChI=1S/C18H15NO4/c1-22-18(21)15-16(23-11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)17(20)19-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyBDQDAUFBMXOVSC-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.89
Rot. Bonds4

About methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate

methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate (PubChem CID 2095769) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
PubChem CID2095769
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c2ccccc2c1OCc1ccccc1
InChIInChI=1S/C18H15NO4/c1-22-18(21)15-16(23-11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)17(20)19-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyBDQDAUFBMXOVSC-UHFFFAOYSA-N
XLogP2.89
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate (CID 2095769) is methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate is COC(=O)c1[nH]c(=O)c2ccccc2c1OCc1ccccc1.
What is the InChIKey of methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate?
The InChIKey is BDQDAUFBMXOVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-18(21)15-16(23-11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)17(20)19-15/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate?
methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2095769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).