5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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

C135H148ClN29O5S2 — CID 160785476

About 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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 (PubChem CID 160785476) has the molecular formula C135H148ClN29O5S2 and a molecular weight of 2356.45 g/mol. Its IUPAC name is 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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.

Molecular Properties

• Compound Name: 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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
• PubChem CID: 160785476
• Molecular Formula: C135H148ClN29O5S2
• Molecular Weight: 2356.45 g/mol
• Exact Mass: 2354.13
• IUPAC Name: 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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
• SMILES: CC1N=C2N(C)C(=O)c3c(cn(CC4CCN(C)C4)c3Nc3ccccc3)N2C1C.CCN1C(=O)c2c(c(C)n(Cc3ccc(C)cc3)c2Sc2ccncc2)N2CC(C)(C)CN=C12.C[C@@H]1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(-n3cccn3)cc2)c1Sc1ccccc1.Cc1ccc(Nc2c3c(c(C)n2Cc2ccc(-n4cccc4)cc2)N2C(=N[C@H]4CCCC[C@H]42)N(C)C3=O)cc1.Cc1ccc(Nc2c3c(c(C)n2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1
• InChI: InChI=1S/C32H34N6O.C27H29ClN6O.C27H31N5OS.C26H24N6OS.C23H30N6O/c1-21-10-14-24(15-11-21)33-30-28-29(38-27-9-5-4-8-26(27)34-32(38)35(3)31(28)39)22(2)37(30)20-23-12-16-25(17-13-23)36-18-6-7-19-36;1-16-8-11-19(12-9-16)30-25-23-24(17(2)33(25)15-18-10-13-22(28)29-14-18)34-21-7-5-4-6-20(21)31-27(34)32(3)26(23)35;1-6-30-24(33)22-23(32-17-27(4,5)16-29-26(30)32)19(3)31(15-20-9-7-18(2)8-10-20)25(22)34-21-11-13-28-14-12-21;1-18-15-31-22-17-30(16-19-9-11-20(12-10-19)32-14-6-13-27-32)25(34-21-7-4-3-5-8-21)23(22)24(33)29(2)26(31)28-18;1-15-16(2)29-19-14-28(13-17-10-11-26(3)12-17)21(25-18-8-6-5-7-9-18)20(19)22(30)27(4)23(29)24-15/h6-7,10-19,26-27,33H,4-5,8-9,20H2,1-3H3;8-14,20-21,30H,4-7,15H2,1-3H3;7-14H,6,15-17H2,1-5H3;3-14,17-18H,15-16H2,1-2H3;5-9,14-17,25H,10-13H2,1-4H3/t26-,27+;;;18-;/m0..1./s1
• InChIKey: SBDLDJPRFUSHMG-FYNCRQMNSA-N
• XLogP: 24.90
• TPSA: 292.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.45
LogP ≤ 5	24.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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?

The IUPAC name of 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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 (CID 160785476) is 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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.

What is the SMILES notation for 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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?

The canonical SMILES for 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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 is CC1N=C2N(C)C(=O)c3c(cn(CC4CCN(C)C4)c3Nc3ccccc3)N2C1C.CCN1C(=O)c2c(c(C)n(Cc3ccc(C)cc3)c2Sc2ccncc2)N2CC(C)(C)CN=C12.C[C@@H]1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(-n3cccn3)cc2)c1Sc1ccccc1.Cc1ccc(Nc2c3c(c(C)n2Cc2ccc(-n4cccc4)cc2)N2C(=N[C@H]4CCCC[C@H]42)N(C)C3=O)cc1.Cc1ccc(Nc2c3c(c(C)n2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.

What is the InChIKey of 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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?

The InChIKey is SBDLDJPRFUSHMG-FYNCRQMNSA-N. The full InChI is InChI=1S/C32H34N6O.C27H29ClN6O.C27H31N5OS.C26H24N6OS.C23H30N6O/c1-21-10-14-24(15-11-21)33-30-28-29(38-27-9-5-4-8-26(27)34-32(38)35(3)31(28)39)22(2)37(30)20-23-12-16-25(17-13-23)36-18-6-7-19-36;1-16-8-11-19(12-9-16)30-25-23-24(17(2)33(25)15-18-10-13-22(28)29-14-18)34-21-7-5-4-6-20(21)31-27(34)32(3)26(23)35;1-6-30-24(33)22-23(32-17-27(4,5)16-29-26(30)32)19(3)31(15-20-9-7-18(2)8-10-20)25(22)34-21-11-13-28-14-12-21;1-18-15-31-22-17-30(16-19-9-11-20(12-10-19)32-14-6-13-27-32)25(34-21-7-4-3-5-8-21)23(22)24(33)29(2)26(31)28-18;1-15-16(2)29-19-14-28(13-17-10-11-26(3)12-17)21(25-18-8-6-5-7-9-18)20(19)22(30)27(4)23(29)24-15/h6-7,10-19,26-27,33H,4-5,8-9,20H2,1-3H3;8-14,20-21,30H,4-7,15H2,1-3H3;7-14H,6,15-17H2,1-5H3;3-14,17-18H,15-16H2,1-2H3;5-9,14-17,25H,10-13H2,1-4H3/t26-,27+;;;18-;/m0..1./s1.

What are the key properties of 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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 has a molecular weight of 2356.45 g/mol, XLogP of 24.90, 23 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[(6-chloro-3-pyridinyl)methyl]-3,8-dimethyl-5-(4-methylanilino)-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,16R)-3,8-dimethyl-5-(4-methylanilino)-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8-ethyl-3,12,12-trimethyl-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 is sourced from PubChem (CID 160785476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).