1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea

C23H21N3O — CID 67449892

IUPAC1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea
SMILESCCNC(=O)Nc1cc2cc(-c3ccc4ccccc4c3)cc(C)c2cn1
InChIInChI=1S/C23H21N3O/c1-3-24-23(27)26-22-13-20-12-19(10-15(2)21(20)14-25-22)18-9-8-16-6-4-5-7-17(16)11-18/h4-14H,3H2,1-2H3,(H2,24,25,26,27)
InChIKeyZDTPJMXSIUINBS-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.50
Rot. Bonds3

About 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea

1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea (PubChem CID 67449892) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea
PubChem CID67449892
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea
SMILESCCNC(=O)Nc1cc2cc(-c3ccc4ccccc4c3)cc(C)c2cn1
InChIInChI=1S/C23H21N3O/c1-3-24-23(27)26-22-13-20-12-19(10-15(2)21(20)14-25-22)18-9-8-16-6-4-5-7-17(16)11-18/h4-14H,3H2,1-2H3,(H2,24,25,26,27)
InChIKeyZDTPJMXSIUINBS-UHFFFAOYSA-N
XLogP5.50
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea?
The IUPAC name of 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea (CID 67449892) is 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea?
The canonical SMILES for 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea is CCNC(=O)Nc1cc2cc(-c3ccc4ccccc4c3)cc(C)c2cn1.
What is the InChIKey of 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea?
The InChIKey is ZDTPJMXSIUINBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-3-24-23(27)26-22-13-20-12-19(10-15(2)21(20)14-25-22)18-9-8-16-6-4-5-7-17(16)11-18/h4-14H,3H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea?
1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea has a molecular weight of 355.44 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea is sourced from PubChem (CID 67449892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).