(11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione

C105H122F4N26OS3 — CID 161395695

About (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione

(11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione (PubChem CID 161395695) has the molecular formula C105H122F4N26OS3 and a molecular weight of 1936.50 g/mol. Its IUPAC name is (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione.

Molecular Properties

• Compound Name: (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione
• PubChem CID: 161395695
• Molecular Formula: C105H122F4N26OS3
• Molecular Weight: 1936.50 g/mol
• Exact Mass: 1934.94
• IUPAC Name: (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione
• SMILES: CC(C)[C@@H]1CN2C(=N1)N(C)C(=S)c1c2nn(Cc2ccc(C(C)(F)F)cc2)c1Nc1ccc(O)cc1.CC(C)[C@@H]1CN2C(=N1)N(C)C(=S)c1c2nn(Cc2ccc(C(C)(F)F)nc2)c1NC1CCCC1.CN1C(=S)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@H]1CCCC[C@H]12.CN1Cc2c(nn(CC3CCCCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12
• InChI: InChI=1S/C30H29N7S.C26H28F2N6OS.C25H34N6.C24H31F2N7S/c1-35-29(38)26-27(32-22-9-3-2-4-10-22)36(19-20-14-16-21(17-15-20)23-11-7-8-18-31-23)34-28(26)37-25-13-6-5-12-24(25)33-30(35)37;1-15(2)20-14-33-23-21(24(36)32(4)25(33)30-20)22(29-18-9-11-19(35)12-10-18)34(31-23)13-16-5-7-17(8-6-16)26(3,27)28;1-29-17-20-23(26-19-12-6-3-7-13-19)30(16-18-10-4-2-5-11-18)28-24(20)31-22-15-9-8-14-21(22)27-25(29)31;1-14(2)17-13-32-21-19(22(34)31(4)23(32)29-17)20(28-16-7-5-6-8-16)33(30-21)12-15-9-10-18(27-11-15)24(3,25)26/h2-4,7-11,14-18,24-25,32H,5-6,12-13,19H2,1H3;5-12,15,20,29,35H,13-14H2,1-4H3;3,6-7,12-13,18,21-22,26H,2,4-5,8-11,14-17H2,1H3;9-11,14,16-17,28H,5-8,12-13H2,1-4H3/t24-,25+;20-;21-,22+;17-/m0010/s1
• InChIKey: VTOKAECTXVPUSC-JQBCJWKWSA-N
• XLogP: 20.91
• TPSA: 240.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.50
LogP ≤ 5	20.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione?

The IUPAC name of (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione (CID 161395695) is (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione.

What is the SMILES notation for (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione?

The canonical SMILES for (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione is CC(C)[C@@H]1CN2C(=N1)N(C)C(=S)c1c2nn(Cc2ccc(C(C)(F)F)cc2)c1Nc1ccc(O)cc1.CC(C)[C@@H]1CN2C(=N1)N(C)C(=S)c1c2nn(Cc2ccc(C(C)(F)F)nc2)c1NC1CCCC1.CN1C(=S)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@H]1CCCC[C@H]12.CN1Cc2c(nn(CC3CCCCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.

What is the InChIKey of (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione?

The InChIKey is VTOKAECTXVPUSC-JQBCJWKWSA-N. The full InChI is InChI=1S/C30H29N7S.C26H28F2N6OS.C25H34N6.C24H31F2N7S/c1-35-29(38)26-27(32-22-9-3-2-4-10-22)36(19-20-14-16-21(17-15-20)23-11-7-8-18-31-23)34-28(26)37-25-13-6-5-12-24(25)33-30(35)37;1-15(2)20-14-33-23-21(24(36)32(4)25(33)30-20)22(29-18-9-11-19(35)12-10-18)34(31-23)13-16-5-7-17(8-6-16)26(3,27)28;1-29-17-20-23(26-19-12-6-3-7-13-19)30(16-18-10-4-2-5-11-18)28-24(20)31-22-15-9-8-14-21(22)27-25(29)31;1-14(2)17-13-32-21-19(22(34)31(4)23(32)29-17)20(28-16-7-5-6-8-16)33(30-21)12-15-9-10-18(27-11-15)24(3,25)26/h2-4,7-11,14-18,24-25,32H,5-6,12-13,19H2,1H3;5-12,15,20,29,35H,13-14H2,1-4H3;3,6-7,12-13,18,21-22,26H,2,4-5,8-11,14-17H2,1H3;9-11,14,16-17,28H,5-8,12-13H2,1-4H3/t24-,25+;20-;21-,22+;17-/m0010/s1.

What are the key properties of (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione?

(11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione has a molecular weight of 1936.50 g/mol, XLogP of 20.91, 21 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,16R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;(11R,16S)-4-(cyclohexylmethyl)-8-methyl-N-phenyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-amine;(11R)-5-(cyclopentylamino)-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione is sourced from PubChem (CID 161395695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).