1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C53H55F2N9O6 — CID 172510316

About 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172510316) has the molecular formula C53H55F2N9O6 and a molecular weight of 952.08 g/mol. Its IUPAC name is 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510316
• Molecular Formula: C53H55F2N9O6
• Molecular Weight: 952.08 g/mol
• Exact Mass: 951.42
• IUPAC Name: 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: [H]/N=C/C=C(/Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1)c1ccc(N2CCC(CN3C4CC3CN(CC/C=C\c3cc5c(cn3)C(=O)N(C3CCC(=O)NC3=O)C5)C4)CC2)c(F)c1
• InChI: InChI=1S/C53H55F2N9O6/c54-36-5-7-37(8-6-36)58-51(68)53(19-20-53)52(69)59-38-9-11-42(12-10-38)70-47(16-21-56)34-4-13-45(44(55)26-34)62-23-17-33(18-24-62)29-63-40-27-41(63)32-61(31-40)22-2-1-3-39-25-35-30-64(50(67)43(35)28-57-39)46-14-15-48(65)60-49(46)66/h1,3-13,16,21,25-26,28,33,40-41,46,56H,2,14-15,17-20,22-24,27,29-32H2,(H,58,68)(H,59,69)(H,60,65,66)/b3-1-,47-16+,56-21+
• InChIKey: JJJRVMVRRBEENH-QBWCJZMISA-N
• XLogP: 6.63
• TPSA: 180.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.08
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172510316) is 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is [H]/N=C/C=C(/Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1)c1ccc(N2CCC(CN3C4CC3CN(CC/C=C\c3cc5c(cn3)C(=O)N(C3CCC(=O)NC3=O)C5)C4)CC2)c(F)c1.

What is the InChIKey of 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is JJJRVMVRRBEENH-QBWCJZMISA-N. The full InChI is InChI=1S/C53H55F2N9O6/c54-36-5-7-37(8-6-36)58-51(68)53(19-20-53)52(69)59-38-9-11-42(12-10-38)70-47(16-21-56)34-4-13-45(44(55)26-34)62-23-17-33(18-24-62)29-63-40-27-41(63)32-61(31-40)22-2-1-3-39-25-35-30-64(50(67)43(35)28-57-39)46-14-15-48(65)60-49(46)66/h1,3-13,16,21,25-26,28,33,40-41,46,56H,2,14-15,17-20,22-24,27,29-32H2,(H,58,68)(H,59,69)(H,60,65,66)/b3-1-,47-16+,56-21+.

What are the key properties of 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 952.08 g/mol, XLogP of 6.63, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[(E)-1-[4-[4-[[3-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]but-3-enyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-3-iminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).