6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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

C55H54Cl2N8O4S — CID 177266124

About 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 177266124) has the molecular formula C55H54Cl2N8O4S and a molecular weight of 994.06 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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: 177266124
• Molecular Formula: C55H54Cl2N8O4S
• Molecular Weight: 994.06 g/mol
• Exact Mass: 992.34
• IUPAC Name: 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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](Cc1ncco1)c1nnc(C)n1-2
• InChI: InChI=1S/C55H54Cl2N8O4S/c1-33-34(2)70-53-49(33)51(59-47(31-48-58-21-28-69-48)52-61-60-35(3)65(52)53)37-9-15-41(16-10-37)63-22-19-55(68,20-23-63)32-62-24-26-64(27-25-62)42-13-7-36(8-14-42)50-43-17-11-39(54(66)67)29-38(43)5-4-6-45(50)44-18-12-40(56)30-46(44)57/h7-18,21,28-30,47,68H,4-6,19-20,22-27,31-32H2,1-3H3,(H,66,67)/t47-/m0/s1
• InChIKey: YAKVYGNKDIVBRV-MFERNQICSA-N
• XLogP: 10.83
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.06
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 177266124) is 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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](Cc1ncco1)c1nnc(C)n1-2.

What is the InChIKey of 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 YAKVYGNKDIVBRV-MFERNQICSA-N. The full InChI is InChI=1S/C55H54Cl2N8O4S/c1-33-34(2)70-53-49(33)51(59-47(31-48-58-21-28-69-48)52-61-60-35(3)65(52)53)37-9-15-41(16-10-37)63-22-19-55(68,20-23-63)32-62-24-26-64(27-25-62)42-13-7-36(8-14-42)50-43-17-11-39(54(66)67)29-38(43)5-4-6-45(50)44-18-12-40(56)30-46(44)57/h7-18,21,28-30,47,68H,4-6,19-20,22-27,31-32H2,1-3H3,(H,66,67)/t47-/m0/s1.

What are the key properties of 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 994.06 g/mol, XLogP of 10.83, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 177266124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).