5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

C128H142ClFN26O6S2 — CID 157191411

About 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (PubChem CID 157191411) has the molecular formula C128H142ClFN26O6S2 and a molecular weight of 2259.30 g/mol. Its IUPAC name is 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
• PubChem CID: 157191411
• Molecular Formula: C128H142ClFN26O6S2
• Molecular Weight: 2259.30 g/mol
• Exact Mass: 2257.07
• IUPAC Name: 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
• SMILES: CCN1C(=O)c2c(cn(Cc3ccc(C)cc3)c2Sc2ccncc2)N2CC(C)(C)CN=C12.CN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Cl)N2C1=N[C@@H]1CCC[C@@H]12.Cc1c2c(c(Nc3ccccc3)n1CC1CCN(C)C1)C(=O)N(C)C1=NC(C)C(C)N12.Cc1ccc(Cn2c(C)c3c(c2Nc2ccc(O)cc2)C(=O)N(C)C2=NC4CCCCC4N23)cn1.Cc1ccc(Cn2c(C)c3c(c2Sc2ccc(F)cc2)C(=O)N(C)C2=NCC(C)(C)CN23)cc1
• InChI: InChI=1S/C27H29FN4OS.C27H30N6O2.C26H29N5OS.C24H22ClN5O.C24H32N6O/c1-17-6-8-19(9-7-17)14-31-18(2)23-22(25(31)34-21-12-10-20(28)11-13-21)24(33)30(5)26-29-15-27(3,4)16-32(23)26;1-16-8-9-18(14-28-16)15-32-17(2)24-23(25(32)29-19-10-12-20(34)13-11-19)26(35)31(3)27-30-21-6-4-5-7-22(21)33(24)27;1-5-30-23(32)22-21(31-17-26(3,4)16-28-25(30)31)15-29(14-19-8-6-18(2)7-9-19)24(22)33-20-10-12-27-13-11-20;1-28-23(31)21-20(30-19-7-4-6-18(19)27-24(28)30)14-29(22(21)25)13-15-8-10-16(11-9-15)17-5-2-3-12-26-17;1-15-16(2)30-21-17(3)29(14-18-11-12-27(4)13-18)22(26-19-9-7-6-8-10-19)20(21)23(31)28(5)24(30)25-15/h6-13H,14-16H2,1-5H3;8-14,21-22,29,34H,4-7,15H2,1-3H3;6-13,15H,5,14,16-17H2,1-4H3;2-3,5,8-12,14,18-19H,4,6-7,13H2,1H3;6-10,15-16,18,26H,11-14H2,1-5H3/t;;;18-,19+;/m...1./s1
• InChIKey: APSXKWRFBSGXAM-RYVXGVTHSA-N
• XLogP: 23.34
• TPSA: 290.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2259.30
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The IUPAC name of 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (CID 157191411) is 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.

What is the SMILES notation for 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The canonical SMILES for 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is CCN1C(=O)c2c(cn(Cc3ccc(C)cc3)c2Sc2ccncc2)N2CC(C)(C)CN=C12.CN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Cl)N2C1=N[C@@H]1CCC[C@@H]12.Cc1c2c(c(Nc3ccccc3)n1CC1CCN(C)C1)C(=O)N(C)C1=NC(C)C(C)N12.Cc1ccc(Cn2c(C)c3c(c2Nc2ccc(O)cc2)C(=O)N(C)C2=NC4CCCCC4N23)cn1.Cc1ccc(Cn2c(C)c3c(c2Sc2ccc(F)cc2)C(=O)N(C)C2=NCC(C)(C)CN23)cc1.

What is the InChIKey of 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The InChIKey is APSXKWRFBSGXAM-RYVXGVTHSA-N. The full InChI is InChI=1S/C27H29FN4OS.C27H30N6O2.C26H29N5OS.C24H22ClN5O.C24H32N6O/c1-17-6-8-19(9-7-17)14-31-18(2)23-22(25(31)34-21-12-10-20(28)11-13-21)24(33)30(5)26-29-15-27(3,4)16-32(23)26;1-16-8-9-18(14-28-16)15-32-17(2)24-23(25(32)29-19-10-12-20(34)13-11-19)26(35)31(3)27-30-21-6-4-5-7-22(21)33(24)27;1-5-30-23(32)22-21(31-17-26(3,4)16-28-25(30)31)15-29(14-19-8-6-18(2)7-9-19)24(22)33-20-10-12-27-13-11-20;1-28-23(31)21-20(30-19-7-4-6-18(19)27-24(28)30)14-29(22(21)25)13-15-8-10-16(11-9-15)17-5-2-3-12-26-17;1-15-16(2)30-21-17(3)29(14-18-11-12-27(4)13-18)22(26-19-9-7-6-8-10-19)20(21)23(31)28(5)24(30)25-15/h6-13H,14-16H2,1-5H3;8-14,21-22,29,34H,4-7,15H2,1-3H3;6-13,15H,5,14,16-17H2,1-4H3;2-3,5,8-12,14,18-19H,4,6-7,13H2,1H3;6-10,15-16,18,26H,11-14H2,1-5H3/t;;;18-,19+;/m...1./s1.

What are the key properties of 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one has a molecular weight of 2259.30 g/mol, XLogP of 23.34, 20 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilino-3,8,11,12-tetramethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-5-chloro-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;5-(4-hydroxyanilino)-3,8-dimethyl-4-[(6-methyl-3-pyridinyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is sourced from PubChem (CID 157191411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).