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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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).