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

C27H28Cl2N4O2 — CID 22401311

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

1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride (PubChem CID 22401311) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride
• PubChem CID: 22401311
• Molecular Formula: C27H28Cl2N4O2
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.16
• IUPAC Name: 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride
• SMILES: CCNCc1cccc(NC(=O)NCc2c(-c3ccccc3)c3cc(Cl)ccc3c(=O)n2C)c1.Cl
• InChI: InChI=1S/C27H27ClN4O2.ClH/c1-3-29-16-18-8-7-11-21(14-18)31-27(34)30-17-24-25(19-9-5-4-6-10-19)23-15-20(28)12-13-22(23)26(33)32(24)2;/h4-15,29H,3,16-17H2,1-2H3,(H2,30,31,34);1H
• InChIKey: TXQYNYBGSPVRQR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 75.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
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-(ethylaminomethyl)phenyl]urea;hydrochloride?

The IUPAC name of 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride (CID 22401311) is 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride.

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

The canonical SMILES for 1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride is CCNCc1cccc(NC(=O)NCc2c(-c3ccccc3)c3cc(Cl)ccc3c(=O)n2C)c1.Cl.

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

The InChIKey is TXQYNYBGSPVRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2.ClH/c1-3-29-16-18-8-7-11-21(14-18)31-27(34)30-17-24-25(19-9-5-4-6-10-19)23-15-20(28)12-13-22(23)26(33)32(24)2;/h4-15,29H,3,16-17H2,1-2H3,(H2,30,31,34);1H.

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

1-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3-[3-(ethylaminomethyl)phenyl]urea;hydrochloride has a molecular weight of 511.45 g/mol, XLogP of 5.71, 7 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-(ethylaminomethyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 22401311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).