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

C30H24N2O4S2 — CID 3097002

IUPAC4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(SSc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C30H24N2O4S2/c33-27-23-15-1-2-16(13-15)24(23)28(34)31(27)19-5-9-21(10-6-19)37-38-22-11-7-20(8-12-22)32-29(35)25-17-3-4-18(14-17)26(25)30(32)36/h1-12,15-18,23-26H,13-14H2
InChIKeyPQVKBTXLXZNAQN-UHFFFAOYSA-N
MW540.67 g/mol
LogP5.11
Rot. Bonds5

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

4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3097002) has the molecular formula C30H24N2O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3097002
Molecular FormulaC30H24N2O4S2
Molecular Weight540.67 g/mol
Exact Mass540.12
IUPAC Name4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(SSc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C30H24N2O4S2/c33-27-23-15-1-2-16(13-15)24(23)28(34)31(27)19-5-9-21(10-6-19)37-38-22-11-7-20(8-12-22)32-29(35)25-17-3-4-18(14-17)26(25)30(32)36/h1-12,15-18,23-26H,13-14H2
InChIKeyPQVKBTXLXZNAQN-UHFFFAOYSA-N
XLogP5.11
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2R,6S,7R)-4-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117699
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
(1R,2S,6R,7R)-4-[4-[4-[4-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99651444
(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-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
4-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4191707
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
4-[(1S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 91653718
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
(1R,2R,6S,7R)-4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309690
4-[4-(2-hydroxyethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 61221981

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3097002) is 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(SSc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PQVKBTXLXZNAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4S2/c33-27-23-15-1-2-16(13-15)24(23)28(34)31(27)19-5-9-21(10-6-19)37-38-22-11-7-20(8-12-22)32-29(35)25-17-3-4-18(14-17)26(25)30(32)36/h1-12,15-18,23-26H,13-14H2.
What are the key properties of 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 540.67 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]disulfanyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3097002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).