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

C30H31NO12 — CID 71437936

IUPAChexamethyl 3,5-dimethyl-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=Cc3cc(C)cc(C)c3N2CC(C(=O)OC)C2(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C12C(=O)OC
InChIInChI=1S/C30H31NO12/c1-14-11-15(2)22-16(12-14)9-10-18-19(24(33)39-4)30(28(37)43-8)21(26(35)41-6)20(25(34)40-5)29(30,27(36)42-7)17(13-31(18)22)23(32)38-3/h9-12,17H,13H2,1-8H3
InChIKeyDHXSQQIMDDRTGZ-UHFFFAOYSA-N
MW597.57 g/mol
LogP1.34
Rot. Bonds6

About hexamethyl 3,5-dimethyl-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-dimethyl-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 71437936) has the molecular formula C30H31NO12 and a molecular weight of 597.57 g/mol. Its IUPAC name is hexamethyl 3,5-dimethyl-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-dimethyl-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 CID71437936
Molecular FormulaC30H31NO12
Molecular Weight597.57 g/mol
Exact Mass597.18
IUPAC Namehexamethyl 3,5-dimethyl-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=Cc3cc(C)cc(C)c3N2CC(C(=O)OC)C2(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C12C(=O)OC
InChIInChI=1S/C30H31NO12/c1-14-11-15(2)22-16(12-14)9-10-18-19(24(33)39-4)30(28(37)43-8)21(26(35)41-6)20(25(34)40-5)29(30,27(36)42-7)17(13-31(18)22)23(32)38-3/h9-12,17H,13H2,1-8H3
InChIKeyDHXSQQIMDDRTGZ-UHFFFAOYSA-N
XLogP1.34
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 51.34
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-dimethyl-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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Related Compounds

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CID 574988
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CID 620770
Benzo[f]cyclopenta[a]quinolizine-6,7,7a,8,9,10(8H)-hexacarboxylic acid, 6,7-dihydro-, hexamethyl ester
CID 634629
Benzo[f]cyclopenta[a]quinolizine-6,7,7a,8,9,10(8H)-hexacarboxylic acid, 6,7-dihydro-2,4-dimethyl-, hexamethyl ester
CID 635112
Cyclobut[4,5]azepino[1,2-a]quinoline-7,7a,8,9,9a,10-hexacarboxylic acid, 10,11-dihydro-1-methyl-, hexamethyl ester
CID 635803

Frequently Asked Questions

What is the IUPAC name of hexamethyl 3,5-dimethyl-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-dimethyl-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 71437936) is hexamethyl 3,5-dimethyl-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-dimethyl-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-dimethyl-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=Cc3cc(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-dimethyl-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 DHXSQQIMDDRTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO12/c1-14-11-15(2)22-16(12-14)9-10-18-19(24(33)39-4)30(28(37)43-8)21(26(35)41-6)20(25(34)40-5)29(30,27(36)42-7)17(13-31(18)22)23(32)38-3/h9-12,17H,13H2,1-8H3.
What are the key properties of hexamethyl 3,5-dimethyl-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-dimethyl-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 597.57 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl 3,5-dimethyl-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 71437936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).