ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate

C23H27NO5 — CID 70128120

IUPACethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(c(=O)n1CC(C)C)C=CC(OCc1ccccc1)C2
InChIInChI=1S/C23H27NO5/c1-4-28-23(27)20-21(25)19-12-17(29-14-16-8-6-5-7-9-16)10-11-18(19)22(26)24(20)13-15(2)3/h5-11,15,17,25H,4,12-14H2,1-3H3
InChIKeySUZYATHEFSHHCA-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.54
Rot. Bonds7

About ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate

ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate (PubChem CID 70128120) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate
PubChem CID70128120
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Nameethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(c(=O)n1CC(C)C)C=CC(OCc1ccccc1)C2
InChIInChI=1S/C23H27NO5/c1-4-28-23(27)20-21(25)19-12-17(29-14-16-8-6-5-7-9-16)10-11-18(19)22(26)24(20)13-15(2)3/h5-11,15,17,25H,4,12-14H2,1-3H3
InChIKeySUZYATHEFSHHCA-UHFFFAOYSA-N
XLogP3.54
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725281
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 129129880
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 1-amino-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464571
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863
2-(4-ethoxycarbonyl-6-methyl-2-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid
CID 122441506
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
CID 101435468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate (CID 70128120) is ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate is CCOC(=O)c1c(O)c2c(c(=O)n1CC(C)C)C=CC(OCc1ccccc1)C2.
What is the InChIKey of ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate?
The InChIKey is SUZYATHEFSHHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-28-23(27)20-21(25)19-12-17(29-14-16-8-6-5-7-9-16)10-11-18(19)22(26)24(20)13-15(2)3/h5-11,15,17,25H,4,12-14H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate?
ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-6-phenylmethoxy-5,6-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 70128120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).