6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C29H37N5O3 — CID 136656038

About 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one

6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 136656038) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
• PubChem CID: 136656038
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
• SMILES: CCN(CC)CCOC=Cc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(N4CCN(C)CC4)cc3)c2c1
• InChI: InChI=1S/C29H37N5O3/c1-4-33(5-2)17-19-37-18-12-22-6-11-25-26(20-22)27(29(36)31-28(25)35)21-30-23-7-9-24(10-8-23)34-15-13-32(3)14-16-34/h6-12,18,20-21H,4-5,13-17,19H2,1-3H3,(H2,31,35,36)/b18-12?,30-21+
• InChIKey: HCJJQQSRDJCEJD-GLFGDLLZSA-N
• XLogP: 4.07
• TPSA: 84.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 136656038) is 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is CCN(CC)CCOC=Cc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(N4CCN(C)CC4)cc3)c2c1.

What is the InChIKey of 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?

The InChIKey is HCJJQQSRDJCEJD-GLFGDLLZSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-4-33(5-2)17-19-37-18-12-22-6-11-25-26(20-22)27(29(36)31-28(25)35)21-30-23-7-9-24(10-8-23)34-15-13-32(3)14-16-34/h6-12,18,20-21H,4-5,13-17,19H2,1-3H3,(H2,31,35,36)/b18-12?,30-21+.

What are the key properties of 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?

6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 503.65 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(diethylamino)ethoxy]ethenyl]-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 136656038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).