N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide

C65H65ClN16O6S — CID 166554736

About N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide

N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide (PubChem CID 166554736) has the molecular formula C65H65ClN16O6S and a molecular weight of 1233.86 g/mol. Its IUPAC name is N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide
• PubChem CID: 166554736
• Molecular Formula: C65H65ClN16O6S
• Molecular Weight: 1233.86 g/mol
• Exact Mass: 1232.47
• IUPAC Name: N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCNC(=O)c3ccc(Cn4cc(/C=C\c5ccc(Cc6nc(C(=O)NC7COc8ccccc8N(C)C7=O)n[nH]6)cc5)cn4)nn3)c2)C[C@@H]1C
• InChI: InChI=1S/C65H65ClN16O6S/c1-38-22-45(66)24-49(48-18-20-67-54-25-47(89-59(48)54)35-82-63(85)50-26-51(50)64(82)86)52(38)36-81-39(2)29-78(30-40(81)3)31-44-28-69-79(33-44)21-7-19-68-61(83)53-17-16-46(73-74-53)34-80-32-43(27-70-80)15-12-41-10-13-42(14-11-41)23-58-72-60(76-75-58)62(84)71-55-37-88-57-9-6-5-8-56(57)77(4)65(55)87/h5-6,8-18,20,22,24-25,27-28,32-33,39-40,50-51,55H,7,19,21,23,26,29-31,34-37H2,1-4H3,(H,68,83)(H,71,84)(H,72,75,76)/b15-12-/t39-,40-,50?,51?,55?/m0/s1
• InChIKey: UNDZTLCRQQMDBQ-FKVDJBKKSA-N
• XLogP: 7.61
• TPSA: 247.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.86
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide?

The IUPAC name of N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide (CID 166554736) is N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide?

The canonical SMILES for N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCNC(=O)c3ccc(Cn4cc(/C=C\c5ccc(Cc6nc(C(=O)NC7COc8ccccc8N(C)C7=O)n[nH]6)cc5)cn4)nn3)c2)C[C@@H]1C.

What is the InChIKey of N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide?

The InChIKey is UNDZTLCRQQMDBQ-FKVDJBKKSA-N. The full InChI is InChI=1S/C65H65ClN16O6S/c1-38-22-45(66)24-49(48-18-20-67-54-25-47(89-59(48)54)35-82-63(85)50-26-51(50)64(82)86)52(38)36-81-39(2)29-78(30-40(81)3)31-44-28-69-79(33-44)21-7-19-68-61(83)53-17-16-46(73-74-53)34-80-32-43(27-70-80)15-12-41-10-13-42(14-11-41)23-58-72-60(76-75-58)62(84)71-55-37-88-57-9-6-5-8-56(57)77(4)65(55)87/h5-6,8-18,20,22,24-25,27-28,32-33,39-40,50-51,55H,7,19,21,23,26,29-31,34-37H2,1-4H3,(H,68,83)(H,71,84)(H,72,75,76)/b15-12-/t39-,40-,50?,51?,55?/m0/s1.

What are the key properties of N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide?

N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 1233.86 g/mol, XLogP of 7.61, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[(3S,5S)-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]propyl]-6-[[4-[(Z)-2-[4-[[3-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethenyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 166554736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).