5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C55H59N7O3S — CID 177266622

About 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 177266622) has the molecular formula C55H59N7O3S and a molecular weight of 898.19 g/mol. Its IUPAC name is 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 177266622
• Molecular Formula: C55H59N7O3S
• Molecular Weight: 898.19 g/mol
• Exact Mass: 897.44
• IUPAC Name: 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(C3CN(CC4(O)CCN(CC5CN(c6ccc(C7=C(c8ccccc8)CCCc8cc(C(=O)O)ccc87)cc6)C5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C55H59N7O3S/c1-34-36(3)66-53-49(34)51(56-35(2)52-58-57-37(4)62(52)53)42-15-13-39(14-16-42)45-31-60(32-45)33-55(65)23-25-59(26-24-55)28-38-29-61(30-38)46-20-17-41(18-21-46)50-47(40-9-6-5-7-10-40)12-8-11-43-27-44(54(63)64)19-22-48(43)50/h5-7,9-10,13-22,27,35,38,45,65H,8,11-12,23-26,28-33H2,1-4H3,(H,63,64)/t35-/m0/s1
• InChIKey: HVZUGQDVCUWJIC-DHUJRADRSA-N
• XLogP: 9.52
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.19
LogP ≤ 5	9.52
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 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 177266622) is 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1sc2c(c1C)C(c1ccc(C3CN(CC4(O)CCN(CC5CN(c6ccc(C7=C(c8ccccc8)CCCc8cc(C(=O)O)ccc87)cc6)C5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is HVZUGQDVCUWJIC-DHUJRADRSA-N. The full InChI is InChI=1S/C55H59N7O3S/c1-34-36(3)66-53-49(34)51(56-35(2)52-58-57-37(4)62(52)53)42-15-13-39(14-16-42)45-31-60(32-45)33-55(65)23-25-59(26-24-55)28-38-29-61(30-38)46-20-17-41(18-21-46)50-47(40-9-6-5-7-10-40)12-8-11-43-27-44(54(63)64)19-22-48(43)50/h5-7,9-10,13-22,27,35,38,45,65H,8,11-12,23-26,28-33H2,1-4H3,(H,63,64)/t35-/m0/s1.

What are the key properties of 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 898.19 g/mol, XLogP of 9.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-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]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 177266622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).