4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

C45H51Cl2FN6O5 — CID 156560192

About 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 156560192) has the molecular formula C45H51Cl2FN6O5 and a molecular weight of 845.84 g/mol. Its IUPAC name is 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 156560192
• Molecular Formula: C45H51Cl2FN6O5
• Molecular Weight: 845.84 g/mol
• Exact Mass: 844.33
• IUPAC Name: 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: [H]/N=C/c1c(NCc2nc(OC)c(CN(C)C34CCC(C(=O)O)(CC3)CC4)cc2Cl)cccc1-c1cccc(-c2cc(F)c(CNCC3CCCC(=O)N3)c(OC)c2)c1Cl
• InChI: InChI=1S/C45H51Cl2FN6O5/c1-54(45-16-13-44(14-17-45,15-18-45)43(56)57)26-28-19-35(46)38(53-42(28)59-3)25-51-37-11-6-9-31(33(37)22-49)32-10-5-8-30(41(32)47)27-20-36(48)34(39(21-27)58-2)24-50-23-29-7-4-12-40(55)52-29/h5-6,8-11,19-22,29,49-51H,4,7,12-18,23-26H2,1-3H3,(H,52,55)(H,56,57)/b49-22+
• InChIKey: JNQSKLAGQPVYAO-QBXYCMTPSA-N
• XLogP: 8.86
• TPSA: 148.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.84
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 156560192) is 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is [H]/N=C/c1c(NCc2nc(OC)c(CN(C)C34CCC(C(=O)O)(CC3)CC4)cc2Cl)cccc1-c1cccc(-c2cc(F)c(CNCC3CCCC(=O)N3)c(OC)c2)c1Cl.

What is the InChIKey of 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is JNQSKLAGQPVYAO-QBXYCMTPSA-N. The full InChI is InChI=1S/C45H51Cl2FN6O5/c1-54(45-16-13-44(14-17-45,15-18-45)43(56)57)26-28-19-35(46)38(53-42(28)59-3)25-51-37-11-6-9-31(33(37)22-49)32-10-5-8-30(41(32)47)27-20-36(48)34(39(21-27)58-2)24-50-23-29-7-4-12-40(55)52-29/h5-6,8-11,19-22,29,49-51H,4,7,12-18,23-26H2,1-3H3,(H,52,55)(H,56,57)/b49-22+.

What are the key properties of 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 845.84 g/mol, XLogP of 8.86, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-6-[[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(6-oxopiperidin-2-yl)methylamino]methyl]phenyl]phenyl]-2-methanimidoylanilino]methyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 156560192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).