4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide

C26H26N4O6 — CID 2968642

IUPAC4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(NCCCN3C(=O)C4C5C=CC(C5)C4C3=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H26N4O6/c1-36-19-8-6-18(7-9-19)28-24(31)17-5-10-20(21(14-17)30(34)35)27-11-2-12-29-25(32)22-15-3-4-16(13-15)23(22)26(29)33/h3-10,14-16,22-23,27H,2,11-13H2,1H3,(H,28,31)
InChIKeyPLNOMQDJKYLXTC-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.46
Rot. Bonds9

About 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide

4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide (PubChem CID 2968642) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
PubChem CID2968642
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(NCCCN3C(=O)C4C5C=CC(C5)C4C3=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H26N4O6/c1-36-19-8-6-18(7-9-19)28-24(31)17-5-10-20(21(14-17)30(34)35)27-11-2-12-29-25(32)22-15-3-4-16(13-15)23(22)26(29)33/h3-10,14-16,22-23,27H,2,11-13H2,1H3,(H,28,31)
InChIKeyPLNOMQDJKYLXTC-UHFFFAOYSA-N
XLogP3.46
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 92514041
N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
CID 98171786
N-(3-chloro-4-methylphenyl)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
CID 98165673
4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27088277
4-[(1,3-dioxoisoindol-2-yl)amino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2902448
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 27058026
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
4-[2-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(2-methoxyphenyl)-3-nitrobenzamide
CID 98260653
4-[(4-methoxyanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2876103
N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide
CID 166634448
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
CID 59529894

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide (CID 2968642) is 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide is COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)C4C5C=CC(C5)C4C3=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is PLNOMQDJKYLXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-36-19-8-6-18(7-9-19)28-24(31)17-5-10-20(21(14-17)30(34)35)27-11-2-12-29-25(32)22-15-3-4-16(13-15)23(22)26(29)33/h3-10,14-16,22-23,27H,2,11-13H2,1H3,(H,28,31).
What are the key properties of 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide?
4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 490.52 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 2968642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).