1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea

C22H19N5O2 — CID 67450220

IUPAC1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Oc3cccnc3)c2cn1
InChIInChI=1S/C22H19N5O2/c1-2-25-22(28)27-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)29-16-4-3-9-24-13-16/h3-14H,2H2,1H3,(H2,25,26,27,28)
InChIKeyGKHZEESTUIUGRF-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.63
Rot. Bonds5

About 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea

1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea (PubChem CID 67450220) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea
PubChem CID67450220
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Oc3cccnc3)c2cn1
InChIInChI=1S/C22H19N5O2/c1-2-25-22(28)27-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)29-16-4-3-9-24-13-16/h3-14H,2H2,1H3,(H2,25,26,27,28)
InChIKeyGKHZEESTUIUGRF-UHFFFAOYSA-N
XLogP4.63
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea?
The IUPAC name of 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea (CID 67450220) is 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea.
What is the SMILES notation for 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea?
The canonical SMILES for 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea is CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Oc3cccnc3)c2cn1.
What is the InChIKey of 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea?
The InChIKey is GKHZEESTUIUGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-2-25-22(28)27-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)29-16-4-3-9-24-13-16/h3-14H,2H2,1H3,(H2,25,26,27,28).
What are the key properties of 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea?
1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea has a molecular weight of 385.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-pyridin-4-yl-8-pyridin-3-yloxyisoquinolin-3-yl)urea is sourced from PubChem (CID 67450220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).