1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea

C27H25ClN4O2 — CID 22401320

About 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea

1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea (PubChem CID 22401320) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea
• PubChem CID: 22401320
• Molecular Formula: C27H25ClN4O2
• Molecular Weight: 472.98 g/mol
• Exact Mass: 472.17
• IUPAC Name: 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea
• SMILES: Cn1c(CNC(=O)Nc2ccc3c(c2)CCC3N)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
• InChI: InChI=1S/C27H25ClN4O2/c1-32-24(15-30-27(34)31-19-9-11-20-17(13-19)7-12-23(20)29)25(16-5-3-2-4-6-16)22-14-18(28)8-10-21(22)26(32)33/h2-6,8-11,13-14,23H,7,12,15,29H2,1H3,(H2,30,31,34)
• InChIKey: SLQKBGRJKHVPJK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea?

The IUPAC name of 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea (CID 22401320) is 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea.

What is the SMILES notation for 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea?

The canonical SMILES for 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea is Cn1c(CNC(=O)Nc2ccc3c(c2)CCC3N)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.

What is the InChIKey of 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea?

The InChIKey is SLQKBGRJKHVPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-32-24(15-30-27(34)31-19-9-11-20-17(13-19)7-12-23(20)29)25(16-5-3-2-4-6-16)22-14-18(28)8-10-21(22)26(32)33/h2-6,8-11,13-14,23H,7,12,15,29H2,1H3,(H2,30,31,34).

What are the key properties of 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea?

1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea has a molecular weight of 472.98 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-amino-2,3-dihydro-1H-inden-5-yl)-3-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]urea is sourced from PubChem (CID 22401320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).