3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C41H45ClFN5O5 — CID 164720361

About 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 164720361) has the molecular formula C41H45ClFN5O5 and a molecular weight of 742.29 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 164720361
• Molecular Formula: C41H45ClFN5O5
• Molecular Weight: 742.29 g/mol
• Exact Mass: 741.31
• IUPAC Name: 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
• InChI: InChI=1S/C41H45ClFN5O5/c1-46-23-32(29-5-3-4-6-30(29)41(46)52)27-20-33(42)31(38(21-27)53-2)19-25-11-15-47(16-12-25)24-37(49)26-13-17-48(18-14-26)36-9-7-28(22-34(36)43)44-35-8-10-39(50)45-40(35)51/h3-7,9,20-23,25-26,35,44H,8,10-19,24H2,1-2H3,(H,45,50,51)
• InChIKey: PHPZYBJJEILUIO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.29
LogP ≤ 5	5.96
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-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 164720361) is 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.

What is the InChIKey of 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is PHPZYBJJEILUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClFN5O5/c1-46-23-32(29-5-3-4-6-30(29)41(46)52)27-20-33(42)31(38(21-27)53-2)19-25-11-15-47(16-12-25)24-37(49)26-13-17-48(18-14-26)36-9-7-28(22-34(36)43)44-35-8-10-39(50)45-40(35)51/h3-7,9,20-23,25-26,35,44H,8,10-19,24H2,1-2H3,(H,45,50,51).

What are the key properties of 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 742.29 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 164720361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).