4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C31H34N2O4 — CID 166853555

IUPAC4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC1=CC2CC1C1C(=O)N(CC3=CCCC(CN4C(=O)C5C6C=C(CC)C(C6)C5C4=O)=C3)C(=O)C21
InChIInChI=1S/C31H34N2O4/c1-3-6-19-11-21-13-23(19)27-25(21)29(35)33(31(27)37)15-17-8-5-7-16(9-17)14-32-28(34)24-20-10-18(4-2)22(12-20)26(24)30(32)36/h3,8-11,20-27H,1,4-7,12-15H2,2H3
InChIKeyFNHXBVLHIVCGDD-UHFFFAOYSA-N
MW498.62 g/mol
LogP3.97
Rot. Bonds7

About 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 166853555) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID166853555
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC1=CC2CC1C1C(=O)N(CC3=CCCC(CN4C(=O)C5C6C=C(CC)C(C6)C5C4=O)=C3)C(=O)C21
InChIInChI=1S/C31H34N2O4/c1-3-6-19-11-21-13-23(19)27-25(21)29(35)33(31(27)37)15-17-8-5-7-16(9-17)14-32-28(34)24-20-10-18(4-2)22(12-20)26(24)30(32)36/h3,8-11,20-27H,1,4-7,12-15H2,2H3
InChIKeyFNHXBVLHIVCGDD-UHFFFAOYSA-N
XLogP3.97
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 166853555) is 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCC1=CC2CC1C1C(=O)N(CC3=CCCC(CN4C(=O)C5C6C=C(CC)C(C6)C5C4=O)=C3)C(=O)C21.
What is the InChIKey of 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FNHXBVLHIVCGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-3-6-19-11-21-13-23(19)27-25(21)29(35)33(31(27)37)15-17-8-5-7-16(9-17)14-32-28(34)24-20-10-18(4-2)22(12-20)26(24)30(32)36/h3,8-11,20-27H,1,4-7,12-15H2,2H3.
What are the key properties of 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 498.62 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexa-1,3-dien-1-yl]methyl]-8-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 166853555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).