1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea

C18H18N4O — CID 67448308

IUPAC1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea
SMILESCCNC(=O)Nc1cc2c(-c3cccnc3)ccc(C)c2cn1
InChIInChI=1S/C18H18N4O/c1-3-20-18(23)22-17-9-15-14(13-5-4-8-19-10-13)7-6-12(2)16(15)11-21-17/h4-11H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyIGGQZENFMDGPEU-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.75
Rot. Bonds3

About 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea

1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea (PubChem CID 67448308) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea
PubChem CID67448308
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea
SMILESCCNC(=O)Nc1cc2c(-c3cccnc3)ccc(C)c2cn1
InChIInChI=1S/C18H18N4O/c1-3-20-18(23)22-17-9-15-14(13-5-4-8-19-10-13)7-6-12(2)16(15)11-21-17/h4-11H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyIGGQZENFMDGPEU-UHFFFAOYSA-N
XLogP3.75
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea?
The IUPAC name of 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea (CID 67448308) is 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea?
The canonical SMILES for 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea is CCNC(=O)Nc1cc2c(-c3cccnc3)ccc(C)c2cn1.
What is the InChIKey of 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea?
The InChIKey is IGGQZENFMDGPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-3-20-18(23)22-17-9-15-14(13-5-4-8-19-10-13)7-6-12(2)16(15)11-21-17/h4-11H,3H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea?
1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea has a molecular weight of 306.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea is sourced from PubChem (CID 67448308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).