1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea

C28H29ClN4O2 — CID 139653196

About 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea

1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea (PubChem CID 139653196) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea
• PubChem CID: 139653196
• Molecular Formula: C28H29ClN4O2
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.20
• IUPAC Name: 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea
• SMILES: CCNCCc1cccc(NC(=O)NCc2c(-c3ccccc3)c3cc(Cl)ccc3c(=O)n2C)c1
• InChI: InChI=1S/C28H29ClN4O2/c1-3-30-15-14-19-8-7-11-22(16-19)32-28(35)31-18-25-26(20-9-5-4-6-10-20)24-17-21(29)12-13-23(24)27(34)33(25)2/h4-13,16-17,30H,3,14-15,18H2,1-2H3,(H2,31,32,35)
• InChIKey: QPQIYMPDGTYWHQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 75.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea?

The IUPAC name of 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea (CID 139653196) is 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea.

What is the SMILES notation for 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea?

The canonical SMILES for 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea is CCNCCc1cccc(NC(=O)NCc2c(-c3ccccc3)c3cc(Cl)ccc3c(=O)n2C)c1.

What is the InChIKey of 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea?

The InChIKey is QPQIYMPDGTYWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-3-30-15-14-19-8-7-11-22(16-19)32-28(35)31-18-25-26(20-9-5-4-6-10-20)24-17-21(29)12-13-23(24)27(34)33(25)2/h4-13,16-17,30H,3,14-15,18H2,1-2H3,(H2,31,32,35).

What are the key properties of 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea?

1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea has a molecular weight of 489.02 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[2-(ethylamino)ethyl]phenyl]urea is sourced from PubChem (CID 139653196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).