10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

C128H104N8O9 — CID 158248796

About 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (PubChem CID 158248796) has the molecular formula C128H104N8O9 and a molecular weight of 1898.29 g/mol. Its IUPAC name is 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.

Molecular Properties

• Compound Name: 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
• PubChem CID: 158248796
• Molecular Formula: C128H104N8O9
• Molecular Weight: 1898.29 g/mol
• Exact Mass: 1896.79
• IUPAC Name: 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
• SMILES: CCC(C)(C)c1ccc(Oc2ccc3c4c(nccc24)-c2ccccc2C3=O)cc1.Cc1cc(C(C)(C)C)ccc1Oc1ccc2ccnc3c2c1C(=O)c1ccccc1-3.Cc1ccc(Nc2cc(C)c3ccnc4c3c2C(=O)c2ccccc2-4)cc1.Cc1ccc(Nc2ccc3c4c(nccc24)-c2ccccc2C3=O)c(C)c1.Cc1ccc(Oc2cc(NCCO)c3c4c(nccc24)-c2ccccc2C3=O)c(C)c1
• InChI: InChI=1S/2C27H23NO2.C26H22N2O3.2C24H18N2O/c1-16-15-18(27(2,3)4)10-12-21(16)30-22-11-9-17-13-14-28-25-19-7-5-6-8-20(19)26(29)24(22)23(17)25;1-4-27(2,3)17-9-11-18(12-10-17)30-23-14-13-22-24-21(23)15-16-28-25(24)19-7-5-6-8-20(19)26(22)29;1-15-7-8-21(16(2)13-15)31-22-14-20(27-11-12-29)24-23-19(22)9-10-28-25(23)17-5-3-4-6-18(17)26(24)30;1-14-7-9-20(15(2)13-14)26-21-10-8-19-22-18(21)11-12-25-23(22)16-5-3-4-6-17(16)24(19)27;1-14-7-9-16(10-8-14)26-20-13-15(2)17-11-12-25-23-18-5-3-4-6-19(18)24(27)22(20)21(17)23/h5-15H,1-4H3;5-16H,4H2,1-3H3;3-10,13-14,27,29H,11-12H2,1-2H3;2*3-13,26H,1-2H3
• InChIKey: GGLLMQFZJIPHBX-UHFFFAOYSA-N
• XLogP: 30.64
• TPSA: 233.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.29
LogP ≤ 5	30.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?

The IUPAC name of 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (CID 158248796) is 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.

What is the SMILES notation for 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?

The canonical SMILES for 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is CCC(C)(C)c1ccc(Oc2ccc3c4c(nccc24)-c2ccccc2C3=O)cc1.Cc1cc(C(C)(C)C)ccc1Oc1ccc2ccnc3c2c1C(=O)c1ccccc1-3.Cc1ccc(Nc2cc(C)c3ccnc4c3c2C(=O)c2ccccc2-4)cc1.Cc1ccc(Nc2ccc3c4c(nccc24)-c2ccccc2C3=O)c(C)c1.Cc1ccc(Oc2cc(NCCO)c3c4c(nccc24)-c2ccccc2C3=O)c(C)c1.

What is the InChIKey of 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?

The InChIKey is GGLLMQFZJIPHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23NO2.C26H22N2O3.2C24H18N2O/c1-16-15-18(27(2,3)4)10-12-21(16)30-22-11-9-17-13-14-28-25-19-7-5-6-8-20(19)26(29)24(22)23(17)25;1-4-27(2,3)17-9-11-18(12-10-17)30-23-14-13-22-24-21(23)15-16-28-25(24)19-7-5-6-8-20(19)26(22)29;1-15-7-8-21(16(2)13-15)31-22-14-20(27-11-12-29)24-23-19(22)9-10-28-25(23)17-5-3-4-6-18(17)26(24)30;1-14-7-9-20(15(2)13-14)26-21-10-8-19-22-18(21)11-12-25-23(22)16-5-3-4-6-17(16)24(19)27;1-14-7-9-16(10-8-14)26-20-13-15(2)17-11-12-25-23-18-5-3-4-6-19(18)24(27)22(20)21(17)23/h5-15H,1-4H3;5-16H,4H2,1-3H3;3-10,13-14,27,29H,11-12H2,1-2H3;2*3-13,26H,1-2H3.

What are the key properties of 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?

10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one has a molecular weight of 1898.29 g/mol, XLogP of 30.64, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-tert-butyl-2-methylphenoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one;12-(2,4-dimethylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-(2,4-dimethylphenoxy)-10-(2-hydroxyethylamino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-[4-(2-methylbutan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;12-methyl-10-(4-methylanilino)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 158248796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).