3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione

C40H43Cl2FN6O5 — CID 164720703

About 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 164720703) has the molecular formula C40H43Cl2FN6O5 and a molecular weight of 777.73 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720703
• Molecular Formula: C40H43Cl2FN6O5
• Molecular Weight: 777.73 g/mol
• Exact Mass: 776.27
• IUPAC Name: 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1C(=O)N1CCC(F)(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3Cl)CC2)CC1
• InChI: InChI=1S/C40H43Cl2FN6O5/c1-47-23-29(27-8-14-44-22-28(27)38(47)52)25-19-31(42)36(34(20-25)54-2)39(53)49-17-12-40(43,13-18-49)11-7-24-9-15-48(16-10-24)33-5-3-26(21-30(33)41)45-32-4-6-35(50)46-37(32)51/h3,5,8,14,19-24,32,45H,4,6-7,9-13,15-18H2,1-2H3,(H,46,50,51)
• InChIKey: SVQBLWJBJHJSGH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.73
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 164720703) is 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1C(=O)N1CCC(F)(CCC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3Cl)CC2)CC1.

What is the InChIKey of 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is SVQBLWJBJHJSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43Cl2FN6O5/c1-47-23-29(27-8-14-44-22-28(27)38(47)52)25-19-31(42)36(34(20-25)54-2)39(53)49-17-12-40(43,13-18-49)11-7-24-9-15-48(16-10-24)33-5-3-26(21-30(33)41)45-32-4-6-35(50)46-37(32)51/h3,5,8,14,19-24,32,45H,4,6-7,9-13,15-18H2,1-2H3,(H,46,50,51).

What are the key properties of 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 777.73 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[4-[2-[1-[2-chloro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)benzoyl]-4-fluoropiperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).