1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride

C18H20ClN5O2 — CID 67450533

IUPAC1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride
SMILESCCNC(=O)Nc1cc2cccc(Nc3cc(OC)ccn3)c2cn1.Cl
InChIInChI=1S/C18H19N5O2.ClH/c1-3-19-18(24)23-16-9-12-5-4-6-15(14(12)11-21-16)22-17-10-13(25-2)7-8-20-17;/h4-11H,3H2,1-2H3,(H,20,22)(H2,19,21,23,24);1H
InChIKeyJXUHROCJELIPBV-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.95
Rot. Bonds5

About 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride

1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride (PubChem CID 67450533) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride
PubChem CID67450533
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride
SMILESCCNC(=O)Nc1cc2cccc(Nc3cc(OC)ccn3)c2cn1.Cl
InChIInChI=1S/C18H19N5O2.ClH/c1-3-19-18(24)23-16-9-12-5-4-6-15(14(12)11-21-16)22-17-10-13(25-2)7-8-20-17;/h4-11H,3H2,1-2H3,(H,20,22)(H2,19,21,23,24);1H
InChIKeyJXUHROCJELIPBV-UHFFFAOYSA-N
XLogP3.95
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride?
The IUPAC name of 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride (CID 67450533) is 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride.
What is the SMILES notation for 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride?
The canonical SMILES for 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride is CCNC(=O)Nc1cc2cccc(Nc3cc(OC)ccn3)c2cn1.Cl.
What is the InChIKey of 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride?
The InChIKey is JXUHROCJELIPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.ClH/c1-3-19-18(24)23-16-9-12-5-4-6-15(14(12)11-21-16)22-17-10-13(25-2)7-8-20-17;/h4-11H,3H2,1-2H3,(H,20,22)(H2,19,21,23,24);1H.
What are the key properties of 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride?
1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride has a molecular weight of 373.84 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[8-[(4-methoxy-2-pyridinyl)amino]isoquinolin-3-yl]urea;hydrochloride is sourced from PubChem (CID 67450533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).