methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate

C22H23NO5 — CID 54725309

IUPACmethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2ccc(OCc3ccccc3)cc2c(=O)n1CC(C)C
InChIInChI=1S/C22H23NO5/c1-14(2)12-23-19(22(26)27-3)20(24)17-10-9-16(11-18(17)21(23)25)28-13-15-7-5-4-6-8-15/h4-11,14,24H,12-13H2,1-3H3
InChIKeyFSAOKGFDDGUZKD-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.73
Rot. Bonds6

About methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate

methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate (PubChem CID 54725309) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
PubChem CID54725309
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2ccc(OCc3ccccc3)cc2c(=O)n1CC(C)C
InChIInChI=1S/C22H23NO5/c1-14(2)12-23-19(22(26)27-3)20(24)17-10-9-16(11-18(17)21(23)25)28-13-15-7-5-4-6-8-15/h4-11,14,24H,12-13H2,1-3H3
InChIKeyFSAOKGFDDGUZKD-UHFFFAOYSA-N
XLogP3.73
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-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

Related Compounds

ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725281
methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate
CID 175372883
3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
CID 22175799
4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 91512111
methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate
CID 4777725
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
methyl 2-morpholin-4-yl-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398872
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 18698130
ethyl 1-benzyl-4-hydroxy-2-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 90796257
2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde
CID 99991379

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate (CID 54725309) is methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate is COC(=O)c1c(O)c2ccc(OCc3ccccc3)cc2c(=O)n1CC(C)C.
What is the InChIKey of methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
The InChIKey is FSAOKGFDDGUZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14(2)12-23-19(22(26)27-3)20(24)17-10-9-16(11-18(17)21(23)25)28-13-15-7-5-4-6-8-15/h4-11,14,24H,12-13H2,1-3H3.
What are the key properties of methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate?
methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 54725309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).