methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate

C23H24N2O5 — CID 9312226

IUPACmethyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
SMILESCCOc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CCCC(=O)OC)C2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-3-30-17-12-10-16(11-13-17)25-22(27)19-8-5-4-7-18(19)20(23(25)28)15-24-14-6-9-21(26)29-2/h4-5,7-8,10-13,15,20H,3,6,9,14H2,1-2H3/b24-15+/t20-/m1/s1
InChIKeyMUKFJFRPVPWLNX-FBTHGLLTSA-N
MW408.45 g/mol
LogP3.38
Rot. Bonds8

About methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate

methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate (PubChem CID 9312226) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
PubChem CID9312226
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namemethyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
SMILESCCOc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CCCC(=O)OC)C2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-3-30-17-12-10-16(11-13-17)25-22(27)19-8-5-4-7-18(19)20(23(25)28)15-24-14-6-9-21(26)29-2/h4-5,7-8,10-13,15,20H,3,6,9,14H2,1-2H3/b24-15+/t20-/m1/s1
InChIKeyMUKFJFRPVPWLNX-FBTHGLLTSA-N
XLogP3.38
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate with MolForge

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Related Compounds

2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312168
methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
CID 9312398
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639680
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
(4S)-2-(3-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639778
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
CID 9312162

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate?
The IUPAC name of methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate (CID 9312226) is methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate.
What is the SMILES notation for methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate?
The canonical SMILES for methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate is CCOc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CCCC(=O)OC)C2=O)cc1.
What is the InChIKey of methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate?
The InChIKey is MUKFJFRPVPWLNX-FBTHGLLTSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-30-17-12-10-16(11-13-17)25-22(27)19-8-5-4-7-18(19)20(23(25)28)15-24-14-6-9-21(26)29-2/h4-5,7-8,10-13,15,20H,3,6,9,14H2,1-2H3/b24-15+/t20-/m1/s1.
What are the key properties of methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate?
methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate has a molecular weight of 408.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate is sourced from PubChem (CID 9312226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).