(11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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

C118H110N24O4S — CID 158833092

IUPAC(11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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
SMILESCN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Sc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(-c4ccncc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(-n4ccnc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2cn(Cc3ccc(-c4ccccn4)cc3)c(Nc3ccccc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/2C30H28N6O.C30H27N5OS.C28H27N7O/c1-34-29(37)23-19-35(18-20-13-15-21(16-14-20)24-10-5-6-17-31-24)28(32-22-8-3-2-4-9-22)27(23)36-26-12-7-11-25(26)33-30(34)36;1-34-29(37)27-26(36-25-9-5-8-24(25)33-30(34)36)19-35(28(27)32-23-6-3-2-4-7-23)18-20-10-12-21(13-11-20)22-14-16-31-17-15-22;1-33-28(36)27-26(35-25-12-7-11-24(25)32-30(33)35)19-34(29(27)37-22-8-3-2-4-9-22)18-20-13-15-21(16-14-20)23-10-5-6-17-31-23;1-32-27(36)25-24(35-23-9-5-8-22(23)31-28(32)35)17-34(26(25)30-20-6-3-2-4-7-20)16-19-10-12-21(13-11-19)33-15-14-29-18-33/h2-6,8-10,13-17,19,25-26,32H,7,11-12,18H2,1H3;2-4,6-7,10-17,19,24-25,32H,5,8-9,18H2,1H3;2-6,8-10,13-17,19,24-25H,7,11-12,18H2,1H3;2-4,6-7,10-15,17-18,22-23,30H,5,8-9,16H2,1H3/t25-,26+;2*24-,25+;22-,23+/m1111/s1
InChIKeyIXHGOUDHXCSXDO-ADUYDPTMSA-N
MW1960.41 g/mol
LogP21.63
Rot. Bonds20

About (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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

(11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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 (PubChem CID 158833092) has the molecular formula C118H110N24O4S and a molecular weight of 1960.41 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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.

Molecular Properties

Compound Name(11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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
PubChem CID158833092
Molecular FormulaC118H110N24O4S
Molecular Weight1960.41 g/mol
Exact Mass1958.89
IUPAC Name(11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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
SMILESCN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Sc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(-c4ccncc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(-n4ccnc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2cn(Cc3ccc(-c4ccccn4)cc3)c(Nc3ccccc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/2C30H28N6O.C30H27N5OS.C28H27N7O/c1-34-29(37)23-19-35(18-20-13-15-21(16-14-20)24-10-5-6-17-31-24)28(32-22-8-3-2-4-9-22)27(23)36-26-12-7-11-25(26)33-30(34)36;1-34-29(37)27-26(36-25-9-5-8-24(25)33-30(34)36)19-35(28(27)32-23-6-3-2-4-7-23)18-20-10-12-21(13-11-20)22-14-16-31-17-15-22;1-33-28(36)27-26(35-25-12-7-11-24(25)32-30(33)35)19-34(29(27)37-22-8-3-2-4-9-22)18-20-13-15-21(16-14-20)23-10-5-6-17-31-23;1-32-27(36)25-24(35-23-9-5-8-22(23)31-28(32)35)17-34(26(25)30-20-6-3-2-4-7-20)16-19-10-12-21(13-11-19)33-15-14-29-18-33/h2-6,8-10,13-17,19,25-26,32H,7,11-12,18H2,1H3;2-4,6-7,10-17,19,24-25,32H,5,8-9,18H2,1H3;2-6,8-10,13-17,19,24-25H,7,11-12,18H2,1H3;2-4,6-7,10-15,17-18,22-23,30H,5,8-9,16H2,1H3/t25-,26+;2*24-,25+;22-,23+/m1111/s1
InChIKeyIXHGOUDHXCSXDO-ADUYDPTMSA-N
XLogP21.63
TPSA255.94 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001960.41
LogP ≤ 521.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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?
The IUPAC name of (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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 (CID 158833092) is (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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.
What is the SMILES notation for (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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?
The canonical SMILES for (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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 is CN1C(=O)c2c(cn(Cc3ccc(-c4ccccn4)cc3)c2Sc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(-c4ccncc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(cn(Cc3ccc(-n4ccnc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2cn(Cc3ccc(-c4ccccn4)cc3)c(Nc3ccccc3)c2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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?
The InChIKey is IXHGOUDHXCSXDO-ADUYDPTMSA-N. The full InChI is InChI=1S/2C30H28N6O.C30H27N5OS.C28H27N7O/c1-34-29(37)23-19-35(18-20-13-15-21(16-14-20)24-10-5-6-17-31-24)28(32-22-8-3-2-4-9-22)27(23)36-26-12-7-11-25(26)33-30(34)36;1-34-29(37)27-26(36-25-9-5-8-24(25)33-30(34)36)19-35(28(27)32-23-6-3-2-4-7-23)18-20-10-12-21(13-11-20)22-14-16-31-17-15-22;1-33-28(36)27-26(35-25-12-7-11-24(25)32-30(33)35)19-34(29(27)37-22-8-3-2-4-9-22)18-20-13-15-21(16-14-20)23-10-5-6-17-31-23;1-32-27(36)25-24(35-23-9-5-8-22(23)31-28(32)35)17-34(26(25)30-20-6-3-2-4-7-20)16-19-10-12-21(13-11-19)33-15-14-29-18-33/h2-6,8-10,13-17,19,25-26,32H,7,11-12,18H2,1H3;2-4,6-7,10-17,19,24-25,32H,5,8-9,18H2,1H3;2-6,8-10,13-17,19,24-25H,7,11-12,18H2,1H3;2-4,6-7,10-15,17-18,22-23,30H,5,8-9,16H2,1H3/t25-,26+;2*24-,25+;22-,23+/m1111/s1.
What are the key properties of (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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?
(11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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 has a molecular weight of 1960.41 g/mol, XLogP of 21.63, 20 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-4-[(4-imidazol-1-ylphenyl)methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-3-anilino-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;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-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 is sourced from PubChem (CID 158833092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).