4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide

C42H50ClF2N5O4 — CID 170026716

About 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide

4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide (PubChem CID 170026716) has the molecular formula C42H50ClF2N5O4 and a molecular weight of 762.34 g/mol. Its IUPAC name is 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide
• PubChem CID: 170026716
• Molecular Formula: C42H50ClF2N5O4
• Molecular Weight: 762.34 g/mol
• Exact Mass: 761.35
• IUPAC Name: 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)Nc1ccc(N2CCC(CCC3CCN(Cc4c(Cl)cc(-c5cn(C)c(=O)c6ccc(F)cc56)cc4OC)CC3)CC2)c(F)c1
• InChI: InChI=1S/C42H50ClF2N5O4/c1-46-41(52)11-8-32(26-51)47-31-7-10-39(38(45)23-31)50-18-14-28(15-19-50)5-4-27-12-16-49(17-13-27)25-36-37(43)20-29(21-40(36)54-3)35-24-48(2)42(53)33-9-6-30(44)22-34(33)35/h6-7,9-10,20-24,26-28,32,47H,4-5,8,11-19,25H2,1-3H3,(H,46,52)
• InChIKey: AJJIQXASQZESPM-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.34
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide (CID 170026716) is 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)Nc1ccc(N2CCC(CCC3CCN(Cc4c(Cl)cc(-c5cn(C)c(=O)c6ccc(F)cc56)cc4OC)CC3)CC2)c(F)c1.

What is the InChIKey of 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide?

The InChIKey is AJJIQXASQZESPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClF2N5O4/c1-46-41(52)11-8-32(26-51)47-31-7-10-39(38(45)23-31)50-18-14-28(15-19-50)5-4-27-12-16-49(17-13-27)25-36-37(43)20-29(21-40(36)54-3)35-24-48(2)42(53)33-9-6-30(44)22-34(33)35/h6-7,9-10,20-24,26-28,32,47H,4-5,8,11-19,25H2,1-3H3,(H,46,52).

What are the key properties of 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide?

4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide has a molecular weight of 762.34 g/mol, XLogP of 7.56, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170026716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).