5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione

C26H22N2O4 — CID 27659554

IUPAC5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCc5ccccc5C4)cc3C2=O)cc1
InChIInChI=1S/C26H22N2O4/c1-2-32-21-10-8-20(9-11-21)28-25(30)22-12-7-18(15-23(22)26(28)31)24(29)27-14-13-17-5-3-4-6-19(17)16-27/h3-12,15H,2,13-14,16H2,1H3
InChIKeyPUBDNCIFTULDFH-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.08
Rot. Bonds4

About 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione

5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione (PubChem CID 27659554) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
PubChem CID27659554
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCc5ccccc5C4)cc3C2=O)cc1
InChIInChI=1S/C26H22N2O4/c1-2-32-21-10-8-20(9-11-21)28-25(30)22-12-7-18(15-23(22)26(28)31)24(29)27-14-13-17-5-3-4-6-19(17)16-27/h3-12,15H,2,13-14,16H2,1H3
InChIKeyPUBDNCIFTULDFH-UHFFFAOYSA-N
XLogP4.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55345651
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
5-(3-aminopiperidine-1-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 119379822
2-(4-ethoxyphenyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 27166980
2-(4-ethoxyphenyl)-1,3-dioxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]isoindole-5-carboxamide
CID 27741644
N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119407220
N-(2,5-diethoxyphenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26662314
3-chloro-4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 1408516
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
CID 110343489
2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide
CID 56508953
2-(4-ethoxyphenyl)-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55983161
2-(4-ethoxyphenyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55587486

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione (CID 27659554) is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione is CCOc1ccc(N2C(=O)c3ccc(C(=O)N4CCc5ccccc5C4)cc3C2=O)cc1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione?
The InChIKey is PUBDNCIFTULDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-2-32-21-10-8-20(9-11-21)28-25(30)22-12-7-18(15-23(22)26(28)31)24(29)27-14-13-17-5-3-4-6-19(17)16-27/h3-12,15H,2,13-14,16H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione?
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione has a molecular weight of 426.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 27659554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).