hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate

C28H27NO12 — CID 634629

IUPAChexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C1=C1C=Cc3ccccc3N1C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C28H27NO12/c1-36-22(30)16-17(23(31)37-2)19(24(32)38-3)28(27(35)41-6)18(16)15-12-11-13-9-7-8-10-14(13)29(15)21(26(34)40-5)20(28)25(33)39-4/h7-12,19-21H,1-6H3
InChIKeyDYIQYAZUHFLRSB-UHFFFAOYSA-N
MW569.52 g/mol
LogP0.72
Rot. Bonds6

About hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate

hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate (PubChem CID 634629) has the molecular formula C28H27NO12 and a molecular weight of 569.52 g/mol. Its IUPAC name is hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate
PubChem CID634629
Molecular FormulaC28H27NO12
Molecular Weight569.52 g/mol
Exact Mass569.15
IUPAC Namehexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C1=C1C=Cc3ccccc3N1C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C28H27NO12/c1-36-22(30)16-17(23(31)37-2)19(24(32)38-3)28(27(35)41-6)18(16)15-12-11-13-9-7-8-10-14(13)29(15)21(26(34)40-5)20(28)25(33)39-4/h7-12,19-21H,1-6H3
InChIKeyDYIQYAZUHFLRSB-UHFFFAOYSA-N
XLogP0.72
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.52
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate?
The IUPAC name of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate (CID 634629) is hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate.
What is the SMILES notation for hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate?
The canonical SMILES for hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C1=C1C=Cc3ccccc3N1C(C(=O)OC)C2C(=O)OC.
What is the InChIKey of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate?
The InChIKey is DYIQYAZUHFLRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO12/c1-36-22(30)16-17(23(31)37-2)19(24(32)38-3)28(27(35)41-6)18(16)15-12-11-13-9-7-8-10-14(13)29(15)21(26(34)40-5)20(28)25(33)39-4/h7-12,19-21H,1-6H3.
What are the key properties of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate?
hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate has a molecular weight of 569.52 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate is sourced from PubChem (CID 634629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).