hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate

C31H33NO12 — CID 620770

IUPAChexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate
SMILESCOC(=O)C1=C2C=C(C)c3cc(C)cc(C)c3N2CC(C(=O)OC)C2(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C12C(=O)OC
InChIInChI=1S/C31H33NO12/c1-14-10-16(3)23-17(11-14)15(2)12-19-20(25(34)40-5)31(29(38)44-9)22(27(36)42-7)21(26(35)41-6)30(31,28(37)43-8)18(13-32(19)23)24(33)39-4/h10-12,18H,13H2,1-9H3
InChIKeyODPLZPUULREVRO-UHFFFAOYSA-N
MW611.60 g/mol
LogP1.73
Rot. Bonds6

About hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate

hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate (PubChem CID 620770) has the molecular formula C31H33NO12 and a molecular weight of 611.60 g/mol. Its IUPAC name is hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate
PubChem CID620770
Molecular FormulaC31H33NO12
Molecular Weight611.60 g/mol
Exact Mass611.20
IUPAC Namehexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate
SMILESCOC(=O)C1=C2C=C(C)c3cc(C)cc(C)c3N2CC(C(=O)OC)C2(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C12C(=O)OC
InChIInChI=1S/C31H33NO12/c1-14-10-16(3)23-17(11-14)15(2)12-19-20(25(34)40-5)31(29(38)44-9)22(27(36)42-7)21(26(35)41-6)30(31,28(37)43-8)18(13-32(19)23)24(33)39-4/h10-12,18H,13H2,1-9H3
InChIKeyODPLZPUULREVRO-UHFFFAOYSA-N
XLogP1.73
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate?
The IUPAC name of hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate (CID 620770) is hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate.
What is the SMILES notation for hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate?
The canonical SMILES for hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate is COC(=O)C1=C2C=C(C)c3cc(C)cc(C)c3N2CC(C(=O)OC)C2(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C12C(=O)OC.
What is the InChIKey of hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate?
The InChIKey is ODPLZPUULREVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO12/c1-14-10-16(3)23-17(11-14)15(2)12-19-20(25(34)40-5)31(29(38)44-9)22(27(36)42-7)21(26(35)41-6)30(31,28(37)43-8)18(13-32(19)23)24(33)39-4/h10-12,18H,13H2,1-9H3.
What are the key properties of hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate?
hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate has a molecular weight of 611.60 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl 3,5,8-trimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate is sourced from PubChem (CID 620770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).