ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate

C29H27N3O5 — CID 3603965

IUPACethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H27N3O5/c1-2-37-29(35)20-7-11-23(12-8-20)32-27(33)25-6-4-3-5-24(25)26(28(32)34)19-30-21-9-13-22(14-10-21)31-15-17-36-18-16-31/h3-14,19,34H,2,15-18H2,1H3/b30-19+
InChIKeyBTCHXILIVKOAQD-NDZAJKAJSA-N
MW497.55 g/mol
LogP4.46
Rot. Bonds6

About ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate

ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate (PubChem CID 3603965) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
PubChem CID3603965
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Nameethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H27N3O5/c1-2-37-29(35)20-7-11-23(12-8-20)32-27(33)25-6-4-3-5-24(25)26(28(32)34)19-30-21-9-13-22(14-10-21)31-15-17-36-18-16-31/h3-14,19,34H,2,15-18H2,1H3/b30-19+
InChIKeyBTCHXILIVKOAQD-NDZAJKAJSA-N
XLogP4.46
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
CID 2489201
ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135591209
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
ethyl 4-[3-hydroxy-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 4852053
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
1-[(4-morpholin-4-ylphenyl)iminomethyl]naphthalen-2-ol
CID 790983
ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135458239
ethyl 2-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390128

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate (CID 3603965) is ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate?
The InChIKey is BTCHXILIVKOAQD-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-2-37-29(35)20-7-11-23(12-8-20)32-27(33)25-6-4-3-5-24(25)26(28(32)34)19-30-21-9-13-22(14-10-21)31-15-17-36-18-16-31/h3-14,19,34H,2,15-18H2,1H3/b30-19+.
What are the key properties of ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate?
ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate has a molecular weight of 497.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate is sourced from PubChem (CID 3603965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).