5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C64H65ClN14O5S — CID 166556065

About 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 166556065) has the molecular formula C64H65ClN14O5S and a molecular weight of 1177.84 g/mol. Its IUPAC name is 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 166556065
• Molecular Formula: C64H65ClN14O5S
• Molecular Weight: 1177.84 g/mol
• Exact Mass: 1176.47
• IUPAC Name: 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@H](C)CN(Cc2cnn(CCCNCc3cnn(CCC#CC#Cc4ccc(Cc5nc(C(=O)N[C@H]6COc7ccccc7N(C)C6=O)n[nH]5)cc4)c3)c2)C[C@H]1C
• InChI: InChI=1S/C64H65ClN14O5S/c1-40-24-47(65)26-50(49-19-21-67-54-27-48(85-59(49)54)37-79-62(81)51-28-52(51)63(79)82)53(40)38-78-41(2)32-75(33-42(78)3)34-46-31-69-77(36-46)23-11-20-66-29-45-30-68-76(35-45)22-10-6-5-7-12-43-15-17-44(18-16-43)25-58-71-60(73-72-58)61(80)70-55-39-84-57-14-9-8-13-56(57)74(4)64(55)83/h8-9,13-19,21,24,26-27,30-31,35-36,41-42,51-52,55,66H,10-11,20,22-23,25,28-29,32-34,37-39H2,1-4H3,(H,70,80)(H,71,72,73)/t41-,42-,51?,52?,55+/m1/s1
• InChIKey: YOFZWNFOBWZONO-ZXLIKVKPSA-N
• XLogP: 7.41
• TPSA: 204.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.84
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 166556065) is 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@H](C)CN(Cc2cnn(CCCNCc3cnn(CCC#CC#Cc4ccc(Cc5nc(C(=O)N[C@H]6COc7ccccc7N(C)C6=O)n[nH]5)cc4)c3)c2)C[C@H]1C.

What is the InChIKey of 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is YOFZWNFOBWZONO-ZXLIKVKPSA-N. The full InChI is InChI=1S/C64H65ClN14O5S/c1-40-24-47(65)26-50(49-19-21-67-54-27-48(85-59(49)54)37-79-62(81)51-28-52(51)63(79)82)53(40)38-78-41(2)32-75(33-42(78)3)34-46-31-69-77(36-46)23-11-20-66-29-45-30-68-76(35-45)22-10-6-5-7-12-43-15-17-44(18-16-43)25-58-71-60(73-72-58)61(80)70-55-39-84-57-14-9-8-13-56(57)74(4)64(55)83/h8-9,13-19,21,24,26-27,30-31,35-36,41-42,51-52,55,66H,10-11,20,22-23,25,28-29,32-34,37-39H2,1-4H3,(H,70,80)(H,71,72,73)/t41-,42-,51?,52?,55+/m1/s1.

What are the key properties of 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 1177.84 g/mol, XLogP of 7.41, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[6-[4-[[3-[4-[[(3R,5R)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propylamino]methyl]pyrazol-1-yl]hexa-1,3-diynyl]phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166556065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).