4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide

C42H51Cl2N5O4 — CID 170027037

About 4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide

4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide (PubChem CID 170027037) has the molecular formula C42H51Cl2N5O4 and a molecular weight of 760.81 g/mol. Its IUPAC name is 4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide
• PubChem CID: 170027037
• Molecular Formula: C42H51Cl2N5O4
• Molecular Weight: 760.81 g/mol
• Exact Mass: 759.33
• IUPAC Name: 4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)Nc1ccc(N2CCC(CCC3CCN(Cc4c(Cl)cc(-c5cn(C)c(=O)c6ccccc56)cc4OC)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C42H51Cl2N5O4/c1-45-41(51)13-11-32(27-50)46-31-10-12-39(38(44)24-31)49-20-16-29(17-21-49)9-8-28-14-18-48(19-15-28)26-36-37(43)22-30(23-40(36)53-3)35-25-47(2)42(52)34-7-5-4-6-33(34)35/h4-7,10,12,22-25,27-29,32,46H,8-9,11,13-21,26H2,1-3H3,(H,45,51)
• InChIKey: GVCKINVIGDJDCR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.81
LogP ≤ 5	7.94
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-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide (CID 170027037) is 4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide.

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

The canonical SMILES for 4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)Nc1ccc(N2CCC(CCC3CCN(Cc4c(Cl)cc(-c5cn(C)c(=O)c6ccccc56)cc4OC)CC3)CC2)c(Cl)c1.

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

The InChIKey is GVCKINVIGDJDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51Cl2N5O4/c1-45-41(51)13-11-32(27-50)46-31-10-12-39(38(44)24-31)49-20-16-29(17-21-49)9-8-28-14-18-48(19-15-28)26-36-37(43)22-30(23-40(36)53-3)35-25-47(2)42(52)34-7-5-4-6-33(34)35/h4-7,10,12,22-25,27-29,32,46H,8-9,11,13-21,26H2,1-3H3,(H,45,51).

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

4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide has a molecular weight of 760.81 g/mol, XLogP of 7.94, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170027037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).