1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride

C25H24Cl2N4O2 — CID 22401309

About 1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride

1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride (PubChem CID 22401309) has the molecular formula C25H24Cl2N4O2 and a molecular weight of 483.40 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride
• PubChem CID: 22401309
• Molecular Formula: C25H24Cl2N4O2
• Molecular Weight: 483.40 g/mol
• Exact Mass: 482.13
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride
• SMILES: Cl.Cn1c(CNC(=O)Nc2cccc(CN)c2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
• InChI: InChI=1S/C25H23ClN4O2.ClH/c1-30-22(15-28-25(32)29-19-9-5-6-16(12-19)14-27)23(17-7-3-2-4-8-17)21-13-18(26)10-11-20(21)24(30)31;/h2-13H,14-15,27H2,1H3,(H2,28,29,32);1H
• InChIKey: CNBOJCJNWGAFGP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.40
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride (CID 22401309) is 1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride.

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

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride is Cl.Cn1c(CNC(=O)Nc2cccc(CN)c2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.

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

The InChIKey is CNBOJCJNWGAFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2.ClH/c1-30-22(15-28-25(32)29-19-9-5-6-16(12-19)14-27)23(17-7-3-2-4-8-17)21-13-18(26)10-11-20(21)24(30)31;/h2-13H,14-15,27H2,1H3,(H2,28,29,32);1H.

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

1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride has a molecular weight of 483.40 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea;hydrochloride is sourced from PubChem (CID 22401309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).