1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate

C83H70N8O8 — CID 159341953

About 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate

1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate (PubChem CID 159341953) has the molecular formula C83H70N8O8 and a molecular weight of 1307.52 g/mol. Its IUPAC name is 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate.

Molecular Properties

• Compound Name: 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
• PubChem CID: 159341953
• Molecular Formula: C83H70N8O8
• Molecular Weight: 1307.52 g/mol
• Exact Mass: 1306.53
• IUPAC Name: 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
• SMILES: COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=O)Cc1c[nH]c2ccccc12.O=C1CC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccccc12.O=C1CC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccccc12.c1cc2c3c(c1)ccn3CCC2
• InChI: InChI=1S/2C24H18N2O2.C14H13NO3.C11H11N.C10H10N2O/c2*27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;1-3-9-5-2-7-12-8-6-10(4-1)11(9)12;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h2*1-3,5,7-9,12-13,25H,4,6,10-11H2;2,4,6,8H,3,5,7H2,1H3;1,3-4,6,8H,2,5,7H2;1-4,6,12H,5H2,(H2,11,13)
• InChIKey: LGGBNFOKPQXNAF-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 221.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.52
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?

The IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate (CID 159341953) is 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate.

What is the SMILES notation for 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?

The canonical SMILES for 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate is COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=O)Cc1c[nH]c2ccccc12.O=C1CC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccccc12.O=C1CC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccccc12.c1cc2c3c(c1)ccn3CCC2.

What is the InChIKey of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?

The InChIKey is LGGBNFOKPQXNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18N2O2.C14H13NO3.C11H11N.C10H10N2O/c2*27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;1-3-9-5-2-7-12-8-6-10(4-1)11(9)12;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h2*1-3,5,7-9,12-13,25H,4,6,10-11H2;2,4,6,8H,3,5,7H2,1H3;1,3-4,6,8H,2,5,7H2;1-4,6,12H,5H2,(H2,11,13).

What are the key properties of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?

1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate has a molecular weight of 1307.52 g/mol, XLogP of 14.77, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;bis(4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione);2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate is sourced from PubChem (CID 159341953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).