trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate

C18H23NO7 — CID 71276705

IUPACtrimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
SMILESCOC(=O)N1CC(=O)/C(C)=C2/CC(C(=O)OC)(C(=O)OC)C/C2=C(\C)C1
InChIInChI=1S/C18H23NO7/c1-10-8-19(17(23)26-5)9-14(20)11(2)13-7-18(6-12(10)13,15(21)24-3)16(22)25-4/h6-9H2,1-5H3/b12-10-,13-11-
InChIKeyLBKINCNGZQOGDL-MIMPSMLTSA-N
MW365.38 g/mol
LogP1.40
Rot. Bonds2

About trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate

trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate (PubChem CID 71276705) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
PubChem CID71276705
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Nametrimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate
SMILESCOC(=O)N1CC(=O)/C(C)=C2/CC(C(=O)OC)(C(=O)OC)C/C2=C(\C)C1
InChIInChI=1S/C18H23NO7/c1-10-8-19(17(23)26-5)9-14(20)11(2)13-7-18(6-12(10)13,15(21)24-3)16(22)25-4/h6-9H2,1-5H3/b12-10-,13-11-
InChIKeyLBKINCNGZQOGDL-MIMPSMLTSA-N
XLogP1.40
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate?
The IUPAC name of trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate (CID 71276705) is trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate.
What is the SMILES notation for trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate?
The canonical SMILES for trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate is COC(=O)N1CC(=O)/C(C)=C2/CC(C(=O)OC)(C(=O)OC)C/C2=C(\C)C1.
What is the InChIKey of trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate?
The InChIKey is LBKINCNGZQOGDL-MIMPSMLTSA-N. The full InChI is InChI=1S/C18H23NO7/c1-10-8-19(17(23)26-5)9-14(20)11(2)13-7-18(6-12(10)13,15(21)24-3)16(22)25-4/h6-9H2,1-5H3/b12-10-,13-11-.
What are the key properties of trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate?
trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate has a molecular weight of 365.38 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-2,4,7,9-tetrahydrocyclopenta[d]azocine-3,8,8-tricarboxylate is sourced from PubChem (CID 71276705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).