1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea

C17H21N3O2 — CID 6624970

IUPAC1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
SMILESCn1cc(NC(=O)NC2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O2/c1-20-11-15(13-9-5-6-10-14(13)16(20)21)19-17(22)18-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,18,19,22)
InChIKeyAHPURUNWGPMSDL-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.99
Rot. Bonds2

About 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea

1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea (PubChem CID 6624970) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
PubChem CID6624970
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
SMILESCn1cc(NC(=O)NC2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O2/c1-20-11-15(13-9-5-6-10-14(13)16(20)21)19-17(22)18-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,18,19,22)
InChIKeyAHPURUNWGPMSDL-UHFFFAOYSA-N
XLogP2.99
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea?
The IUPAC name of 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea (CID 6624970) is 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea is Cn1cc(NC(=O)NC2CCCCC2)c2ccccc2c1=O.
What is the InChIKey of 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea?
The InChIKey is AHPURUNWGPMSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-20-11-15(13-9-5-6-10-14(13)16(20)21)19-17(22)18-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H2,18,19,22).
What are the key properties of 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea?
1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea has a molecular weight of 299.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea is sourced from PubChem (CID 6624970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).