ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate

C20H19NO7 — CID 45028122

IUPACethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate
SMILESCCOC(=O)c1c(C)n2c(=O)cc(C)c3c(OC(C)=O)c(OC(C)=O)cc1c32
InChIInChI=1S/C20H19NO7/c1-6-26-20(25)17-10(3)21-15(24)7-9(2)16-18(21)13(17)8-14(27-11(4)22)19(16)28-12(5)23/h7-8H,6H2,1-5H3
InChIKeyHWWPFILBVRXMNW-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.53
Rot. Bonds4

About ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate

ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate (PubChem CID 45028122) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate
PubChem CID45028122
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Nameethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate
SMILESCCOC(=O)c1c(C)n2c(=O)cc(C)c3c(OC(C)=O)c(OC(C)=O)cc1c32
InChIInChI=1S/C20H19NO7/c1-6-26-20(25)17-10(3)21-15(24)7-9(2)16-18(21)13(17)8-14(27-11(4)22)19(16)28-12(5)23/h7-8H,6H2,1-5H3
InChIKeyHWWPFILBVRXMNW-UHFFFAOYSA-N
XLogP2.53
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate
CID 121006178
ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
CID 46867309
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4190776
ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate
CID 3444588
ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 64599477
ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
CID 162129376
ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 104829792
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
CID 141375115
ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate
CID 11681016
(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate
CID 118229923
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate?
The IUPAC name of ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate (CID 45028122) is ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate.
What is the SMILES notation for ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate?
The canonical SMILES for ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate is CCOC(=O)c1c(C)n2c(=O)cc(C)c3c(OC(C)=O)c(OC(C)=O)cc1c32.
What is the InChIKey of ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate?
The InChIKey is HWWPFILBVRXMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-6-26-20(25)17-10(3)21-15(24)7-9(2)16-18(21)13(17)8-14(27-11(4)22)19(16)28-12(5)23/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate?
ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-diacetyloxy-2,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene-3-carboxylate is sourced from PubChem (CID 45028122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).