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

C28H31NO12 — CID 548174

IUPAChexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate
SMILESCOC(=O)C1C2=C3CCc4ccccc4N3C(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C28H31NO12/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/h7-10,16-17,19-21H,11-12H2,1-6H3
InChIKeyWOGWTNKWPKPTKD-UHFFFAOYSA-N
MW573.55 g/mol
LogP0.58
Rot. Bonds6

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

hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate (PubChem CID 548174) has the molecular formula C28H31NO12 and a molecular weight of 573.55 g/mol. Its IUPAC name is hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate
PubChem CID548174
Molecular FormulaC28H31NO12
Molecular Weight573.55 g/mol
Exact Mass573.18
IUPAC Namehexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate
SMILESCOC(=O)C1C2=C3CCc4ccccc4N3C(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C28H31NO12/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/h7-10,16-17,19-21H,11-12H2,1-6H3
InChIKeyWOGWTNKWPKPTKD-UHFFFAOYSA-N
XLogP0.58
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 50.58
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-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate with MolForge

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Related Compounds

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CID 625403
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CID 635112
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CID 15761713
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CID 71376205
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Frequently Asked Questions

What is the IUPAC name of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate?
The IUPAC name of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate (CID 548174) is hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate.
What is the SMILES notation for hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate?
The canonical SMILES for hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate is COC(=O)C1C2=C3CCc4ccccc4N3C(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate?
The InChIKey is WOGWTNKWPKPTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO12/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/h7-10,16-17,19-21H,11-12H2,1-6H3.
What are the key properties of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate?
hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate has a molecular weight of 573.55 g/mol, XLogP of 0.58, 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-2,4,6,10-tetraene-12,13,14,15,16,17-hexacarboxylate is sourced from PubChem (CID 548174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).