1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

C26H25N3O2 — CID 10454303

IUPAC1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cccc(NC(=O)Nc2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)c1
InChIInChI=1S/C26H25N3O2/c1-16-9-8-12-20(13-16)27-26(31)28-24-23(19-10-6-5-7-11-19)21-14-17(2)18(3)15-22(21)25(30)29(24)4/h5-15H,1-4H3,(H2,27,28,31)
InChIKeyHPSOFZODPZQTAH-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.77
Rot. Bonds3

About 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea

1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 10454303) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID10454303
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cccc(NC(=O)Nc2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)c1
InChIInChI=1S/C26H25N3O2/c1-16-9-8-12-20(13-16)27-26(31)28-24-23(19-10-6-5-7-11-19)21-14-17(2)18(3)15-22(21)25(30)29(24)4/h5-15H,1-4H3,(H2,27,28,31)
InChIKeyHPSOFZODPZQTAH-UHFFFAOYSA-N
XLogP5.77
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 10454303) is 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is Cc1cccc(NC(=O)Nc2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is HPSOFZODPZQTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-16-9-8-12-20(13-16)27-26(31)28-24-23(19-10-6-5-7-11-19)21-14-17(2)18(3)15-22(21)25(30)29(24)4/h5-15H,1-4H3,(H2,27,28,31).
What are the key properties of 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 411.51 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 10454303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).