4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene

C69H86N2O4 — CID 161077728

IUPAC4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene
SMILESC1=CC2CC1C1CC3CCCCC3C21.C1=CC2CC1C1CCC21.C1=CC2CC1C1CCCC21.C1=CC2CC1C1CCCCC21.CN1C(=O)C2C3C=CC(C3)C2C1=O.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C15H13NO2.C14H20.C11H16.C10H11NO2.C10H14.C9H12/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11;1-2-4-12-9(3-1)8-13-10-5-6-11(7-10)14(12)13;1-2-4-11-9-6-5-8(7-9)10(11)3-1;1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-7-5-6(1)8-3-4-9(7)8/h1-7,9-10,12-13H,8H2;5-6,9-14H,1-4,7-8H2;5-6,8-11H,1-4,7H2;2-3,5-8H,4H2,1H3;4-5,7-10H,1-3,6H2;1-2,6-9H,3-5H2
InChIKeyUFMSXXOOMPQSQE-UHFFFAOYSA-N
MW1007.46 g/mol
LogP13.88
Rot. Bonds1

About 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene

4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene (PubChem CID 161077728) has the molecular formula C69H86N2O4 and a molecular weight of 1007.46 g/mol. Its IUPAC name is 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene.

Molecular Properties

Compound Name4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene
PubChem CID161077728
Molecular FormulaC69H86N2O4
Molecular Weight1007.46 g/mol
Exact Mass1006.66
IUPAC Name4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene
SMILESC1=CC2CC1C1CC3CCCCC3C21.C1=CC2CC1C1CCC21.C1=CC2CC1C1CCCC21.C1=CC2CC1C1CCCCC21.CN1C(=O)C2C3C=CC(C3)C2C1=O.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1
InChIInChI=1S/C15H13NO2.C14H20.C11H16.C10H11NO2.C10H14.C9H12/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11;1-2-4-12-9(3-1)8-13-10-5-6-11(7-10)14(12)13;1-2-4-11-9-6-5-8(7-9)10(11)3-1;1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-7-5-6(1)8-3-4-9(7)8/h1-7,9-10,12-13H,8H2;5-6,9-14H,1-4,7-8H2;5-6,8-11H,1-4,7H2;2-3,5-8H,4H2,1H3;4-5,7-10H,1-3,6H2;1-2,6-9H,3-5H2
InChIKeyUFMSXXOOMPQSQE-UHFFFAOYSA-N
XLogP13.88
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.46
LogP ≤ 513.88
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-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene?
The IUPAC name of 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene (CID 161077728) is 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene.
What is the SMILES notation for 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene?
The canonical SMILES for 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene is C1=CC2CC1C1CC3CCCCC3C21.C1=CC2CC1C1CCC21.C1=CC2CC1C1CCCC21.C1=CC2CC1C1CCCCC21.CN1C(=O)C2C3C=CC(C3)C2C1=O.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1.
What is the InChIKey of 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene?
The InChIKey is UFMSXXOOMPQSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2.C14H20.C11H16.C10H11NO2.C10H14.C9H12/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11;1-2-4-12-9(3-1)8-13-10-5-6-11(7-10)14(12)13;1-2-4-11-9-6-5-8(7-9)10(11)3-1;1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-7-5-6(1)8-3-4-9(7)8/h1-7,9-10,12-13H,8H2;5-6,9-14H,1-4,7-8H2;5-6,8-11H,1-4,7H2;2-3,5-8H,4H2,1H3;4-5,7-10H,1-3,6H2;1-2,6-9H,3-5H2.
What are the key properties of 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene?
4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene has a molecular weight of 1007.46 g/mol, XLogP of 13.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tetracyclo[9.2.1.02,10.03,8]tetradec-12-ene;tricyclo[5.2.1.02,6]dec-8-ene;tricyclo[4.2.1.02,5]non-7-ene;tricyclo[6.2.1.02,7]undec-9-ene is sourced from PubChem (CID 161077728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).