(11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

C122H119N23O4S — CID 157311985

About (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one

(11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (PubChem CID 157311985) has the molecular formula C122H119N23O4S and a molecular weight of 2003.52 g/mol. Its IUPAC name is (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
• PubChem CID: 157311985
• Molecular Formula: C122H119N23O4S
• Molecular Weight: 2003.52 g/mol
• Exact Mass: 2001.95
• IUPAC Name: (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
• SMILES: CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(-c3ccccc3)cc2)c1Cc1ccccc1.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Cc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2NCc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4cscn4)cc3)c2Cc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12
• InChI: InChI=1S/C32H31N5O.C31H31N5O.C30H29N7O.C29H28N6OS/c1-35-31(38)29-28(20-22-10-4-2-5-11-22)36(21-23-16-18-25(19-17-23)24-12-6-3-7-13-24)34-30(29)37-27-15-9-8-14-26(27)33-32(35)37;1-21(2)26-20-35-29-28(30(37)34(3)31(35)32-26)27(18-22-10-6-4-7-11-22)36(33-29)19-23-14-16-25(17-15-23)24-12-8-5-9-13-24;1-35-29(38)26-27(32-18-20-8-3-2-4-9-20)36(34-28(26)37-25-12-7-11-24(25)33-30(35)37)19-21-13-15-22(16-14-21)23-10-5-6-17-31-23;1-33-28(36)26-25(15-19-7-3-2-4-8-19)34(16-20-11-13-21(14-12-20)23-17-37-18-30-23)32-27(26)35-24-10-6-5-9-22(24)31-29(33)35/h2-7,10-13,16-19,26-27H,8-9,14-15,20-21H2,1H3;4-17,21,26H,18-20H2,1-3H3;2-6,8-10,13-17,24-25,32H,7,11-12,18-19H2,1H3;2-4,7-8,11-14,17-18,22,24H,5-6,9-10,15-16H2,1H3/t26-,27+;26-;24-,25+;22-,24+/m1011/s1
• InChIKey: BDDJVJNNTDNQSV-NPLIFJITSA-N
• XLogP: 21.24
• TPSA: 252.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.52
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The IUPAC name of (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one (CID 157311985) is (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one.

What is the SMILES notation for (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The canonical SMILES for (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(-c3ccccc3)cc2)c1Cc1ccccc1.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Cc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2NCc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4cscn4)cc3)c2Cc2ccccc2)N2C1=N[C@@H]1CCCC[C@@H]12.

What is the InChIKey of (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

The InChIKey is BDDJVJNNTDNQSV-NPLIFJITSA-N. The full InChI is InChI=1S/C32H31N5O.C31H31N5O.C30H29N7O.C29H28N6OS/c1-35-31(38)29-28(20-22-10-4-2-5-11-22)36(21-23-16-18-25(19-17-23)24-12-6-3-7-13-24)34-30(29)37-27-15-9-8-14-26(27)33-32(35)37;1-21(2)26-20-35-29-28(30(37)34(3)31(35)32-26)27(18-22-10-6-4-7-11-22)36(33-29)19-23-14-16-25(17-15-23)24-12-8-5-9-13-24;1-35-29(38)26-27(32-18-20-8-3-2-4-9-20)36(34-28(26)37-25-12-7-11-24(25)33-30(35)37)19-21-13-15-22(16-14-21)23-10-5-6-17-31-23;1-33-28(36)26-25(15-19-7-3-2-4-8-19)34(16-20-11-13-21(14-12-20)23-17-37-18-30-23)32-27(26)35-24-10-6-5-9-22(24)31-29(33)35/h2-7,10-13,16-19,26-27H,8-9,14-15,20-21H2,1H3;4-17,21,26H,18-20H2,1-3H3;2-6,8-10,13-17,24-25,32H,7,11-12,18-19H2,1H3;2-4,7-8,11-14,17-18,22,24H,5-6,9-10,15-16H2,1H3/t26-,27+;26-;24-,25+;22-,24+/m1011/s1.

What are the key properties of (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one?

(11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one has a molecular weight of 2003.52 g/mol, XLogP of 21.24, 22 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one is sourced from PubChem (CID 157311985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).