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

C32H38N2O4 — CID 140518247

IUPAC4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC1=CC2CC1C1C(=O)N(CC3CCCCC3CN3C(=O)C4C5C=C(CC=C)C(C5)C4C3=O)C(=O)C21
InChIInChI=1S/C32H38N2O4/c1-3-7-17-11-21-13-23(17)27-25(21)29(35)33(31(27)37)15-19-9-5-6-10-20(19)16-34-30(36)26-22-12-18(8-4-2)24(14-22)28(26)32(34)38/h3-4,11-12,19-28H,1-2,5-10,13-16H2
InChIKeyBIVXPDYZQHSDQF-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.30
Rot. Bonds8

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

4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 140518247) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID140518247
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC1=CC2CC1C1C(=O)N(CC3CCCCC3CN3C(=O)C4C5C=C(CC=C)C(C5)C4C3=O)C(=O)C21
InChIInChI=1S/C32H38N2O4/c1-3-7-17-11-21-13-23(17)27-25(21)29(35)33(31(27)37)15-19-9-5-6-10-20(19)16-34-30(36)26-22-12-18(8-4-2)24(14-22)28(26)32(34)38/h3-4,11-12,19-28H,1-2,5-10,13-16H2
InChIKeyBIVXPDYZQHSDQF-UHFFFAOYSA-N
XLogP4.30
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.30
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-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 140518247) is 4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCC1=CC2CC1C1C(=O)N(CC3CCCCC3CN3C(=O)C4C5C=C(CC=C)C(C5)C4C3=O)C(=O)C21.
What is the InChIKey of 4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BIVXPDYZQHSDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-3-7-17-11-21-13-23(17)27-25(21)29(35)33(31(27)37)15-19-9-5-6-10-20(19)16-34-30(36)26-22-12-18(8-4-2)24(14-22)28(26)32(34)38/h3-4,11-12,19-28H,1-2,5-10,13-16H2.
What are the key properties of 4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 514.67 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclohexyl]methyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 140518247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).