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

C21H19NO4 — CID 46867310

IUPACmethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
SMILESCOC(=O)c1c2n(c3c1cc(OC(C)=O)c1ccccc13)CC=CCC2
InChIInChI=1S/C21H19NO4/c1-13(23)26-18-12-16-19(21(24)25-2)17-10-4-3-7-11-22(17)20(16)15-9-6-5-8-14(15)18/h3,5-9,12H,4,10-11H2,1-2H3
InChIKeyODDLMHGKVXNGHD-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.01
Rot. Bonds2

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

methyl 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 46867310) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 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 Namemethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
PubChem CID46867310
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namemethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
SMILESCOC(=O)c1c2n(c3c1cc(OC(C)=O)c1ccccc13)CC=CCC2
InChIInChI=1S/C21H19NO4/c1-13(23)26-18-12-16-19(21(24)25-2)17-10-4-3-7-11-22(17)20(16)15-9-6-5-8-14(15)18/h3,5-9,12H,4,10-11H2,1-2H3
InChIKeyODDLMHGKVXNGHD-UHFFFAOYSA-N
XLogP4.01
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.01
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 methyl 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

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
methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate
CID 46867308
methyl 5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-10-carboxylate
CID 24814270
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 4-(2-acetyloxyphenyl)naphthalene-2-carboxylate
CID 154942920
methyl 4-acetyloxy-8-phenylmethoxynaphthalene-2-carboxylate
CID 10043459
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426
1-benzofuran-3-yl acetate
CID 2769621
methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 101251724
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664

Frequently Asked Questions

What is the IUPAC name of methyl 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 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) is methyl 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 methyl 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 methyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate is COC(=O)c1c2n(c3c1cc(OC(C)=O)c1ccccc13)CC=CCC2.
What is the InChIKey of methyl 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 ODDLMHGKVXNGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13(23)26-18-12-16-19(21(24)25-2)17-10-4-3-7-11-22(17)20(16)15-9-6-5-8-14(15)18/h3,5-9,12H,4,10-11H2,1-2H3.
What are the key properties of methyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate?
methyl 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 349.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 46867310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).