tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate

C23H23NO8 — CID 102483815

IUPACtetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3ccnc4c3c(c2C1)CC(C(=O)OC)(C(=O)OC)C4
InChIInChI=1S/C23H23NO8/c1-29-18(25)22(19(26)30-2)8-13-7-12-5-6-24-16-11-23(20(27)31-3,21(28)32-4)10-15(17(12)16)14(13)9-22/h5-7H,8-11H2,1-4H3
InChIKeyFZRCKUDTGWKJDZ-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.10
Rot. Bonds4

About tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate

tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate (PubChem CID 102483815) has the molecular formula C23H23NO8 and a molecular weight of 441.44 g/mol. Its IUPAC name is tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate
PubChem CID102483815
Molecular FormulaC23H23NO8
Molecular Weight441.44 g/mol
Exact Mass441.14
IUPAC Nametetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3ccnc4c3c(c2C1)CC(C(=O)OC)(C(=O)OC)C4
InChIInChI=1S/C23H23NO8/c1-29-18(25)22(19(26)30-2)8-13-7-12-5-6-24-16-11-23(20(27)31-3,21(28)32-4)10-15(17(12)16)14(13)9-22/h5-7H,8-11H2,1-4H3
InChIKeyFZRCKUDTGWKJDZ-UHFFFAOYSA-N
XLogP1.10
TPSA118.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate with MolForge

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Related Compounds

4-fluoro-6-methoxycarbonyl-5,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid
CID 175351421
tetramethyl 1,3-dihydroindene-2,2,4,6-tetracarboxylate
CID 11727810
dimethyl 4-methyl-6-trimethylsilyl-1,3-dihydroindene-2,2-dicarboxylate
CID 11544278
dimethyl 5-hydroxy-4,6-dimethyl-1,3-dihydroindene-2,2-dicarboxylate
CID 134929299
dimethyl 3-(chloromethyl)-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 101408805
dimethyl 1-methyl-3-phenylimino-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
CID 101357266
dimethyl 3-(dimethylamino)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 101363600
dimethyl 6-methoxy-5-trimethylsilyl-4-(2-trimethylsilylethynyl)-1,3-dihydroindene-2,2-dicarboxylate
CID 71680037
dimethyl 1,3-bis(4-methoxyphenyl)-4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 132990625
dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672
dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 177499205
dimethyl 5-(3-hydroxypropyl)-1,3-dihydroindene-2,2-dicarboxylate
CID 102101101

Frequently Asked Questions

What is the IUPAC name of tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate?
The IUPAC name of tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate (CID 102483815) is tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate.
What is the SMILES notation for tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate?
The canonical SMILES for tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate is COC(=O)C1(C(=O)OC)Cc2cc3ccnc4c3c(c2C1)CC(C(=O)OC)(C(=O)OC)C4.
What is the InChIKey of tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate?
The InChIKey is FZRCKUDTGWKJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO8/c1-29-18(25)22(19(26)30-2)8-13-7-12-5-6-24-16-11-23(20(27)31-3,21(28)32-4)10-15(17(12)16)14(13)9-22/h5-7H,8-11H2,1-4H3.
What are the key properties of tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate?
tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate has a molecular weight of 441.44 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14)-pentaene-7,7,12,12-tetracarboxylate is sourced from PubChem (CID 102483815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).