(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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine

C133H151FN32O2S2 — CID 161155561

About (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine

(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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine (PubChem CID 161155561) has the molecular formula C133H151FN32O2S2 and a molecular weight of 2313.02 g/mol. Its IUPAC name is (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine.

Molecular Properties

• Compound Name: (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine
• PubChem CID: 161155561
• Molecular Formula: C133H151FN32O2S2
• Molecular Weight: 2313.02 g/mol
• Exact Mass: 2311.21
• IUPAC Name: (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine
• SMILES: C=S(C)(=O)c1ccc(Cn2nc3c(c2Nc2ccccc2)CN(C)C2=NC(C)(C)CN23)cc1.CN1Cc2c(nn(CC3CCCCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.CN1Cc2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1Cc2c(nn(Cc3ccc(-n4cccc4)cc3)c2Nc2ccc(O)cc2)N2C1=N[C@H]1CCCC[C@H]12.Cc1ccc(Cn2nc3c(c2Nc2ccc(F)cc2)C(=S)N(C)C2=NCC(C)(C)CN23)cc1
• InChI: InChI=1S/C29H31N7O.C29H29N7.C25H27FN6S.C25H30N6OS.C25H34N6/c1-33-19-24-27(30-21-10-14-23(37)15-11-21)35(18-20-8-12-22(13-9-20)34-16-4-5-17-34)32-28(24)36-26-7-3-2-6-25(26)31-29(33)36;1-34-19-23-27(31-22-8-3-2-4-9-22)35(33-28(23)36-26-12-7-11-25(26)32-29(34)36)18-20-13-15-21(16-14-20)24-10-5-6-17-30-24;1-16-5-7-17(8-6-16)13-32-21(28-19-11-9-18(26)10-12-19)20-22(29-32)31-15-25(2,3)14-27-24(31)30(4)23(20)33;1-25(2)17-30-23-21(16-29(3)24(30)27-25)22(26-19-9-7-6-8-10-19)31(28-23)15-18-11-13-20(14-12-18)33(4,5)32;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/h4-5,8-17,25-26,30,37H,2-3,6-7,18-19H2,1H3;2-6,8-10,13-17,25-26,31H,7,11-12,18-19H2,1H3;5-12,28H,13-15H2,1-4H3;6-14,26H,4,15-17H2,1-3,5H3;3,6-7,12-13,18,21-22,26H,2,4-5,8-11,14-17H2,1H3/t2*25-,26+;;;21-,22+/m01..1/s1
• InChIKey: UPGBXRBIVLZYRE-YVFYORONSA-N
• XLogP: 24.25
• TPSA: 298.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2313.02
LogP ≤ 5	24.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

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 (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine?

The IUPAC name of (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine (CID 161155561) is (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine.

What is the SMILES notation for (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine?

The canonical SMILES for (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine is C=S(C)(=O)c1ccc(Cn2nc3c(c2Nc2ccccc2)CN(C)C2=NC(C)(C)CN23)cc1.CN1Cc2c(nn(CC3CCCCC3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.CN1Cc2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1Cc2c(nn(Cc3ccc(-n4cccc4)cc3)c2Nc2ccc(O)cc2)N2C1=N[C@H]1CCCC[C@H]12.Cc1ccc(Cn2nc3c(c2Nc2ccc(F)cc2)C(=S)N(C)C2=NCC(C)(C)CN23)cc1.

What is the InChIKey of (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine?

The InChIKey is UPGBXRBIVLZYRE-YVFYORONSA-N. The full InChI is InChI=1S/C29H31N7O.C29H29N7.C25H27FN6S.C25H30N6OS.C25H34N6/c1-33-19-24-27(30-21-10-14-23(37)15-11-21)35(18-20-8-12-22(13-9-20)34-16-4-5-17-34)32-28(24)36-26-7-3-2-6-25(26)31-29(33)36;1-34-19-23-27(31-22-8-3-2-4-9-22)35(33-28(23)36-26-12-7-11-25(26)32-29(34)36)18-20-13-15-21(16-14-20)24-10-5-6-17-30-24;1-16-5-7-17(8-6-16)13-32-21(28-19-11-9-18(26)10-12-19)20-22(29-32)31-15-25(2,3)14-27-24(31)30(4)23(20)33;1-25(2)17-30-23-21(16-29(3)24(30)27-25)22(26-19-9-7-6-8-10-19)31(28-23)15-18-11-13-20(14-12-18)33(4,5)32;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/h4-5,8-17,25-26,30,37H,2-3,6-7,18-19H2,1H3;2-6,8-10,13-17,25-26,31H,7,11-12,18-19H2,1H3;5-12,28H,13-15H2,1-4H3;6-14,26H,4,15-17H2,1-3,5H3;3,6-7,12-13,18,21-22,26H,2,4-5,8-11,14-17H2,1H3/t2*25-,26+;;;21-,22+/m01..1/s1.

What are the key properties of (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine?

(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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine has a molecular weight of 2313.02 g/mol, XLogP of 24.25, 23 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (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;5-(4-fluoroanilino)-8,12,12-trimethyl-4-[(4-methylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione;(11R,15S)-8-methyl-N-phenyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine;4-[[(11S,16R)-8-methyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-5-yl]amino]phenol;8,11,11-trimethyl-4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-N-phenyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine is sourced from PubChem (CID 161155561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).