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

C29H31ClN4O2 — CID 22401371

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

1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea (PubChem CID 22401371) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea
• PubChem CID: 22401371
• Molecular Formula: C29H31ClN4O2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.21
• IUPAC Name: 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea
• SMILES: CN(C)CCCc1cccc(NC(=O)NCc2c(-c3ccccc3)c3cc(Cl)ccc3c(=O)n2C)c1
• InChI: InChI=1S/C29H31ClN4O2/c1-33(2)16-8-10-20-9-7-13-23(17-20)32-29(36)31-19-26-27(21-11-5-4-6-12-21)25-18-22(30)14-15-24(25)28(35)34(26)3/h4-7,9,11-15,17-18H,8,10,16,19H2,1-3H3,(H2,31,32,36)
• InChIKey: IGGJKKRJRMIPIB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea (CID 22401371) is 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea.

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

The canonical SMILES for 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea is CN(C)CCCc1cccc(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-[3-(dimethylamino)propyl]phenyl]urea?

The InChIKey is IGGJKKRJRMIPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-33(2)16-8-10-20-9-7-13-23(17-20)32-29(36)31-19-26-27(21-11-5-4-6-12-21)25-18-22(30)14-15-24(25)28(35)34(26)3/h4-7,9,11-15,17-18H,8,10,16,19H2,1-3H3,(H2,31,32,36).

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

1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-[3-(dimethylamino)propyl]phenyl]urea has a molecular weight of 503.05 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 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-[3-(dimethylamino)propyl]phenyl]urea is sourced from PubChem (CID 22401371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).