hexamethyl 3-methyl-1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,10,12-hexaene-12,13,14,15,16,17-hexacarboxylate

C29H29NO12 — CID 574988

IUPAChexamethyl 3-methyl-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=Cc3cccc(C)c3N1C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C29H29NO12/c1-13-9-8-10-14-11-12-15-18-16(23(31)37-2)17(24(32)38-3)19(25(33)39-4)29(18,28(36)42-7)20(26(34)40-5)22(27(35)41-6)30(15)21(13)14/h8-12,19-20,22H,1-7H3
InChIKeyHQDKXOIENRBXCD-UHFFFAOYSA-N
MW583.55 g/mol
LogP1.03
Rot. Bonds6

About hexamethyl 3-methyl-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 3-methyl-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 574988) has the molecular formula C29H29NO12 and a molecular weight of 583.55 g/mol. Its IUPAC name is hexamethyl 3-methyl-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 3-methyl-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 CID574988
Molecular FormulaC29H29NO12
Molecular Weight583.55 g/mol
Exact Mass583.17
IUPAC Namehexamethyl 3-methyl-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=Cc3cccc(C)c3N1C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C29H29NO12/c1-13-9-8-10-14-11-12-15-18-16(23(31)37-2)17(24(32)38-3)19(25(33)39-4)29(18,28(36)42-7)20(26(34)40-5)22(27(35)41-6)30(15)21(13)14/h8-12,19-20,22H,1-7H3
InChIKeyHQDKXOIENRBXCD-UHFFFAOYSA-N
XLogP1.03
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.55
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze hexamethyl 3-methyl-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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dimethyl 4',4'-dimethyl-2',6'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,1'-cyclohexane]-1,2-dicarboxylate
CID 101847931
Benzo[f]cyclopenta[a]quinolizine-6,7,7a,8,9,10(8H)-hexacarboxylic acid, 6,7,9,10,11,12-hexahydro-, hexamethyl ester
CID 548174
Cyclobut[4,5]azepino[1,2-a]quinoline-7,7a,8,9,9a,10-hexacarboxylic acid, 10,11-dihydro-1,3,5-trimethyl-, hexamethyl ester
CID 620770
Benzo[f]cyclopenta[a]quinolizine-6,7,7a,8,9,10(8H)-hexacarboxylic acid, 6,7,9,10,10a,10b,11,12-octahydro-, hexamethyl ester
CID 625403
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
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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
tetramethyl indolizino[2,3,4,5-ija]quinoline-1,2,3,3a(4H)-tetracarboxylate
CID 15162104

Frequently Asked Questions

What is the IUPAC name of hexamethyl 3-methyl-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 3-methyl-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 574988) is hexamethyl 3-methyl-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 3-methyl-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 3-methyl-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=Cc3cccc(C)c3N1C(C(=O)OC)C2C(=O)OC.
What is the InChIKey of hexamethyl 3-methyl-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 HQDKXOIENRBXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO12/c1-13-9-8-10-14-11-12-15-18-16(23(31)37-2)17(24(32)38-3)19(25(33)39-4)29(18,28(36)42-7)20(26(34)40-5)22(27(35)41-6)30(15)21(13)14/h8-12,19-20,22H,1-7H3.
What are the key properties of hexamethyl 3-methyl-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 3-methyl-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 583.55 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl 3-methyl-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 574988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).