8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C34H36N2O4 — CID 163869338

IUPAC8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCCC1C2C=CC1C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=C(C(C)C=C)C(C6)C5C4=O)c3)C(=O)C21
InChIInChI=1S/C34H36N2O4/c1-4-6-10-22-23-11-12-24(22)29-28(23)32(38)36(33(29)39)17-20-9-7-8-19(13-20)16-35-31(37)27-21-14-25(18(3)5-2)26(15-21)30(27)34(35)40/h4-5,7-9,11-14,18,21-24,26-30H,1-2,6,10,15-17H2,3H3
InChIKeyPJKQZQOQLFTMAB-UHFFFAOYSA-N
MW536.67 g/mol
LogP4.69
Rot. Bonds9

About 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 163869338) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID163869338
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCCC1C2C=CC1C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=C(C(C)C=C)C(C6)C5C4=O)c3)C(=O)C21
InChIInChI=1S/C34H36N2O4/c1-4-6-10-22-23-11-12-24(22)29-28(23)32(38)36(33(29)39)17-20-9-7-8-19(13-20)16-35-31(37)27-21-14-25(18(3)5-2)26(15-21)30(27)34(35)40/h4-5,7-9,11-14,18,21-24,26-30H,1-2,6,10,15-17H2,3H3
InChIKeyPJKQZQOQLFTMAB-UHFFFAOYSA-N
XLogP4.69
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.69
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 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

8-but-3-en-2-yl-4-[[3-[(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 149484392
8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-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 135194460
4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 160916032
bis(but-1-ene);4-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[[3-[(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl)methyl]phenyl]methyl]-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;bis(2-ethyloxirane)
CID 160847005
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione
CID 143901404
3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzonitrile
CID 98155460
2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane
CID 145010765
(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775
(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672

Frequently Asked Questions

What is the IUPAC name of 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 163869338) is 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCCC1C2C=CC1C1C(=O)N(Cc3cccc(CN4C(=O)C5C6C=C(C(C)C=C)C(C6)C5C4=O)c3)C(=O)C21.
What is the InChIKey of 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PJKQZQOQLFTMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-4-6-10-22-23-11-12-24(22)29-28(23)32(38)36(33(29)39)17-20-9-7-8-19(13-20)16-35-31(37)27-21-14-25(18(3)5-2)26(15-21)30(27)34(35)40/h4-5,7-9,11-14,18,21-24,26-30H,1-2,6,10,15-17H2,3H3.
What are the key properties of 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 536.67 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-3-en-2-yl-4-[[3-[(10-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 163869338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).