6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C52H53Cl2N7O3S — CID 177266611

About 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 177266611) has the molecular formula C52H53Cl2N7O3S and a molecular weight of 927.01 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 177266611
• Molecular Formula: C52H53Cl2N7O3S
• Molecular Weight: 927.01 g/mol
• Exact Mass: 925.33
• IUPAC Name: 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCN(c5ccc(C6=C(c7ccc(Cl)cc7Cl)CCCc7cc(C(=O)O)ccc76)cc5)CC4)CC3)cc1)=N[C@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C52H53Cl2N7O3S/c1-31-33(3)65-50-46(31)48(55-32(2)49-57-56-34(4)61(49)50)36-10-16-40(17-11-36)59-22-20-52(64,21-23-59)30-58-24-26-60(27-25-58)41-14-8-35(9-15-41)47-42-18-12-38(51(62)63)28-37(42)6-5-7-44(47)43-19-13-39(53)29-45(43)54/h8-19,28-29,32,64H,5-7,20-27,30H2,1-4H3,(H,62,63)/t32-/m1/s1
• InChIKey: JXKKHBDWNDKSIU-JGCGQSQUSA-N
• XLogP: 10.62
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.01
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 177266611) is 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCN(c5ccc(C6=C(c7ccc(Cl)cc7Cl)CCCc7cc(C(=O)O)ccc76)cc5)CC4)CC3)cc1)=N[C@H](C)c1nnc(C)n1-2.

What is the InChIKey of 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is JXKKHBDWNDKSIU-JGCGQSQUSA-N. The full InChI is InChI=1S/C52H53Cl2N7O3S/c1-31-33(3)65-50-46(31)48(55-32(2)49-57-56-34(4)61(49)50)36-10-16-40(17-11-36)59-22-20-52(64,21-23-59)30-58-24-26-60(27-25-58)41-14-8-35(9-15-41)47-42-18-12-38(51(62)63)28-37(42)6-5-7-44(47)43-19-13-39(53)29-45(43)54/h8-19,28-29,32,64H,5-7,20-27,30H2,1-4H3,(H,62,63)/t32-/m1/s1.

What are the key properties of 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 927.01 g/mol, XLogP of 10.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 177266611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).