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

C25H24N4O2 — CID 15342484

IUPAC1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)NCc3ccccn3)n(C)c(=O)c2cc1C
InChIInChI=1S/C25H24N4O2/c1-16-13-20-21(14-17(16)2)24(30)29(3)23(22(20)18-9-5-4-6-10-18)28-25(31)27-15-19-11-7-8-12-26-19/h4-14H,15H2,1-3H3,(H2,27,28,31)
InChIKeyAQUPTKTZJHMSHI-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.54
Rot. Bonds4

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

1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 15342484) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID15342484
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCc1cc2c(-c3ccccc3)c(NC(=O)NCc3ccccn3)n(C)c(=O)c2cc1C
InChIInChI=1S/C25H24N4O2/c1-16-13-20-21(14-17(16)2)24(30)29(3)23(22(20)18-9-5-4-6-10-18)28-25(31)27-15-19-11-7-8-12-26-19/h4-14H,15H2,1-3H3,(H2,27,28,31)
InChIKeyAQUPTKTZJHMSHI-UHFFFAOYSA-N
XLogP4.54
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclohexylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
CID 15342486
3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 3665065
1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-2-ylmethyl)urea
CID 24664385
1-(2-chloro-6-methylphenyl)-3-(pyridin-2-ylmethyl)urea
CID 134086734
1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 971285
1,5-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)pyrrolo[3,2-c]quinoline-2-carboxamide
CID 5309438
N-(pyridin-2-ylmethyl)-2-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 23603845
1-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(pyridin-2-ylmethyl)urea
CID 35024520
1-(pyridin-2-ylmethyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974576
N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 110767858
N'-(2-methylphenyl)-N-(pyridin-2-ylmethyl)propanediamide
CID 108947490
4-(5-acetamido-3-methyl-4-phenylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 46334780

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 15342484) is 1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is Cc1cc2c(-c3ccccc3)c(NC(=O)NCc3ccccn3)n(C)c(=O)c2cc1C.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is AQUPTKTZJHMSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-16-13-20-21(14-17(16)2)24(30)29(3)23(22(20)18-9-5-4-6-10-18)28-25(31)27-15-19-11-7-8-12-26-19/h4-14H,15H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 412.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 15342484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).