4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C33H30N2O4 — CID 3601440

IUPAC4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2)cc1
InChIInChI=1S/C33H30N2O4/c36-30-26-20-5-6-21(8-7-20)27(26)31(37)34(30)24-13-1-18(2-14-24)17-19-3-15-25(16-4-19)35-32(38)28-22-9-10-23(12-11-22)29(28)33(35)39/h1-6,9-10,13-16,20-23,26-29H,7-8,11-12,17H2
InChIKeyXEDYPXCGWPPZID-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.68
Rot. Bonds4

About 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 3601440) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID3601440
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2)cc1
InChIInChI=1S/C33H30N2O4/c36-30-26-20-5-6-21(8-7-20)27(26)31(37)34(30)24-13-1-18(2-14-24)17-19-3-15-25(16-4-19)35-32(38)28-22-9-10-23(12-11-22)29(28)33(35)39/h1-6,9-10,13-16,20-23,26-29H,7-8,11-12,17H2
InChIKeyXEDYPXCGWPPZID-UHFFFAOYSA-N
XLogP4.68
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99724205
bis(but-1-ene);4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162203371
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2872644
(1R,2S,6R,7S)-4-(4-ethoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11880247
N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 66491090
4-[4-(2-hydroxyethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 61221981
4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 118013488
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276683

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 3601440) is 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is XEDYPXCGWPPZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4/c36-30-26-20-5-6-21(8-7-20)27(26)31(37)34(30)24-13-1-18(2-14-24)17-19-3-15-25(16-4-19)35-32(38)28-22-9-10-23(12-11-22)29(28)33(35)39/h1-6,9-10,13-16,20-23,26-29H,7-8,11-12,17H2.
What are the key properties of 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 518.61 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 3601440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).