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

C28H33NO12 — CID 625403

IUPAChexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-12,13,14,15,16,17-hexacarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C3CCc4ccccc4N3C(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C28H33NO12/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/h7-10,15-21H,11-12H2,1-6H3
InChIKeyRLRVFOIBKBAASK-UHFFFAOYSA-N
MW575.57 g/mol
LogP0.31
Rot. Bonds6

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

hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-12,13,14,15,16,17-hexacarboxylate (PubChem CID 625403) has the molecular formula C28H33NO12 and a molecular weight of 575.57 g/mol. Its IUPAC name is hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-12,13,14,15,16,17-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-12,13,14,15,16,17-hexacarboxylate
PubChem CID625403
Molecular FormulaC28H33NO12
Molecular Weight575.57 g/mol
Exact Mass575.20
IUPAC Namehexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-12,13,14,15,16,17-hexacarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C3CCc4ccccc4N3C(C(=O)OC)C(C(=O)OC)C2(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C28H33NO12/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/h7-10,15-21H,11-12H2,1-6H3
InChIKeyRLRVFOIBKBAASK-UHFFFAOYSA-N
XLogP0.31
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2',6'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,1'-cyclohexane]-1,2-dicarboxylate
CID 101847930
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
Benzo[f]cyclopenta[a]quinolizine-6,7,7a,8,9,10(8H)-hexacarboxylic acid, 6,7-dihydro-4-methyl-, hexamethyl ester
CID 574988
Benzo[f]cyclopenta[a]quinolizine-6,7,7a,8,9,10(8H)-hexacarboxylic acid, 6,7-dihydro-, hexamethyl ester
CID 634629
trimethyl (1R,2S,3S)-1,2,3,12b-tetrahydropyrrolo[1,2-f]phenanthridine-1,2,3-tricarboxylate
CID 71669615

Frequently Asked Questions

What is the IUPAC name of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-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-triene-12,13,14,15,16,17-hexacarboxylate (CID 625403) is hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-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-triene-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-triene-12,13,14,15,16,17-hexacarboxylate is COC(=O)C1C(C(=O)OC)C2C3CCc4ccccc4N3C(C(=O)OC)C(C(=O)OC)C2(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-triene-12,13,14,15,16,17-hexacarboxylate?
The InChIKey is RLRVFOIBKBAASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO12/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/h7-10,15-21H,11-12H2,1-6H3.
What are the key properties of hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-12,13,14,15,16,17-hexacarboxylate?
hexamethyl 1-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-12,13,14,15,16,17-hexacarboxylate has a molecular weight of 575.57 g/mol, XLogP of 0.31, 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-triene-12,13,14,15,16,17-hexacarboxylate is sourced from PubChem (CID 625403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).