2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide

C26H25N3O4 — CID 162529327

IUPAC2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4cc(C=O)c(NC)c(OC)c4)cc23)C1=O)C(=O)NC
InChIInChI=1S/C26H25N3O4/c1-15(25(31)28-3)12-29-13-22-20(26(29)32)8-7-16-5-6-17(10-21(16)22)18-9-19(14-30)24(27-2)23(11-18)33-4/h5-11,14,27H,1,12-13H2,2-4H3,(H,28,31)
InChIKeyMOGYMSVXHUOYKC-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.63
Rot. Bonds7

About 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide

2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide (PubChem CID 162529327) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide
PubChem CID162529327
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4cc(C=O)c(NC)c(OC)c4)cc23)C1=O)C(=O)NC
InChIInChI=1S/C26H25N3O4/c1-15(25(31)28-3)12-29-13-22-20(26(29)32)8-7-16-5-6-17(10-21(16)22)18-9-19(14-30)24(27-2)23(11-18)33-4/h5-11,14,27H,1,12-13H2,2-4H3,(H,28,31)
InChIKeyMOGYMSVXHUOYKC-UHFFFAOYSA-N
XLogP3.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide
CID 162528790
2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
CID 162529115
2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide
CID 162528757
2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 162528600
(Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile
CID 162529313
tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate
CID 162529390
7-amino-2-[2-(4-methoxybenzoyl)prop-2-enyl]-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
CID 162528826
2-[7-[(2-fluoro-3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
CID 145070230
2,3-dimethoxy-5-(4-methoxyphenyl)benzaldehyde
CID 82039032
3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide
CID 162528859
2-(2-benzoylprop-2-enyl)-4-(3-methyl-2H-indazol-5-yl)-3H-isoindol-1-one
CID 162528917
2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one
CID 166913661

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide?
The IUPAC name of 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide (CID 162529327) is 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide is C=C(CN1Cc2c(ccc3ccc(-c4cc(C=O)c(NC)c(OC)c4)cc23)C1=O)C(=O)NC.
What is the InChIKey of 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide?
The InChIKey is MOGYMSVXHUOYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-15(25(31)28-3)12-29-13-22-20(26(29)32)8-7-16-5-6-17(10-21(16)22)18-9-19(14-30)24(27-2)23(11-18)33-4/h5-11,14,27H,1,12-13H2,2-4H3,(H,28,31).
What are the key properties of 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide?
2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 443.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[3-formyl-5-methoxy-4-(methylamino)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 162529327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).