4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C30H24N2O5 — CID 129106811

IUPAC4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(Oc2cccc(N3C(=O)C4C5C=CC(C5)[C@@H]4C3=O)c2)c1
InChIInChI=1S/C30H24N2O5/c33-27-23-15-7-8-16(11-15)24(23)28(34)31(27)19-3-1-5-21(13-19)37-22-6-2-4-20(14-22)32-29(35)25-17-9-10-18(12-17)26(25)30(32)36/h1-10,13-18,23-26H,11-12H2/t15?,16?,17?,18?,23-,24?,25?,26?/m0/s1
InChIKeyYDURKUODJVUTBP-KLKZHJRBSA-N
MW492.53 g/mol
LogP4.10
Rot. Bonds4

About 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 129106811) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID129106811
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(Oc2cccc(N3C(=O)C4C5C=CC(C5)[C@@H]4C3=O)c2)c1
InChIInChI=1S/C30H24N2O5/c33-27-23-15-7-8-16(11-15)24(23)28(34)31(27)19-3-1-5-21(13-19)37-22-6-2-4-20(14-22)32-29(35)25-17-9-10-18(12-17)26(25)30(32)36/h1-10,13-18,23-26H,11-12H2/t15?,16?,17?,18?,23-,24?,25?,26?/m0/s1
InChIKeyYDURKUODJVUTBP-KLKZHJRBSA-N
XLogP4.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
(1R,2S,6R,7S)-4-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7098765
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
(1R,2S,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6542328
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] prop-2-enoate
CID 544448
[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate
CID 23306279
(1R,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340
4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3857832
(1R,2S,6S,7R)-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048452

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 129106811) is 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc(Oc2cccc(N3C(=O)C4C5C=CC(C5)[C@@H]4C3=O)c2)c1.
What is the InChIKey of 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YDURKUODJVUTBP-KLKZHJRBSA-N. The full InChI is InChI=1S/C30H24N2O5/c33-27-23-15-7-8-16(11-15)24(23)28(34)31(27)19-3-1-5-21(13-19)37-22-6-2-4-20(14-22)32-29(35)25-17-9-10-18(12-17)26(25)30(32)36/h1-10,13-18,23-26H,11-12H2/t15?,16?,17?,18?,23-,24?,25?,26?/m0/s1.
What are the key properties of 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 492.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 129106811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).