ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate

C22H21NO4 — CID 46867309

IUPACethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
SMILESCCOC(=O)c1c2n(c3c1cc(OC(C)=O)c1ccccc13)CC=CCC2
InChIInChI=1S/C22H21NO4/c1-3-26-22(25)20-17-13-19(27-14(2)24)15-9-6-7-10-16(15)21(17)23-12-8-4-5-11-18(20)23/h4,6-10,13H,3,5,11-12H2,1-2H3
InChIKeyMPBQODXUIPCGSM-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.40
Rot. Bonds3

About ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate

ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate (PubChem CID 46867309) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
PubChem CID46867309
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Nameethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
SMILESCCOC(=O)c1c2n(c3c1cc(OC(C)=O)c1ccccc13)CC=CCC2
InChIInChI=1S/C22H21NO4/c1-3-26-22(25)20-17-13-19(27-14(2)24)15-9-6-7-10-16(15)21(17)23-12-8-4-5-11-18(20)23/h4,6-10,13H,3,5,11-12H2,1-2H3
InChIKeyMPBQODXUIPCGSM-UHFFFAOYSA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate with MolForge

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Related Compounds

methyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
CID 46867310
ethyl 4-acetyloxy-1-(2-hydroxyethyl)naphthalene-2-carboxylate
CID 11681016
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 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate
CID 11395614
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
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
diethyl 8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,11(15),12-hexaene-12,13-dicarboxylate
CID 73334300
ethyl 1-[benzoyl(methyl)amino]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
CID 14968408
ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4177682
ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 23958779

Frequently Asked Questions

What is the IUPAC name of ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate?
The IUPAC name of 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) is ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate.
What is the SMILES notation for ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate?
The canonical SMILES for ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate is CCOC(=O)c1c2n(c3c1cc(OC(C)=O)c1ccccc13)CC=CCC2.
What is the InChIKey of ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate?
The InChIKey is MPBQODXUIPCGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-26-22(25)20-17-13-19(27-14(2)24)15-9-6-7-10-16(15)21(17)23-12-8-4-5-11-18(20)23/h4,6-10,13H,3,5,11-12H2,1-2H3.
What are the key properties of ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate?
ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate is sourced from PubChem (CID 46867309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).