1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea

C18H18N4O2 — CID 67447739

IUPAC1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cccc(COc3ccccn3)c2cn1
InChIInChI=1S/C18H18N4O2/c1-2-19-18(23)22-16-10-13-6-5-7-14(15(13)11-21-16)12-24-17-8-3-4-9-20-17/h3-11H,2,12H2,1H3,(H2,19,21,22,23)
InChIKeySLNVYORVIFXEDY-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.35
Rot. Bonds5

About 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea

1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea (PubChem CID 67447739) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
PubChem CID67447739
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2cccc(COc3ccccn3)c2cn1
InChIInChI=1S/C18H18N4O2/c1-2-19-18(23)22-16-10-13-6-5-7-14(15(13)11-21-16)12-24-17-8-3-4-9-20-17/h3-11H,2,12H2,1H3,(H2,19,21,22,23)
InChIKeySLNVYORVIFXEDY-UHFFFAOYSA-N
XLogP3.35
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[8-[(2-methyl-3-pyridinyl)oxymethyl]isoquinolin-3-yl]urea;hydrochloride
CID 67449709
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]pyridine-2-carboxamide
CID 66576180
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea
CID 67450978
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide
CID 123220049
pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate
CID 66576184
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
CID 123999228
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate
CID 67449562
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea (CID 67447739) is 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea is CCNC(=O)Nc1cc2cccc(COc3ccccn3)c2cn1.
What is the InChIKey of 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea?
The InChIKey is SLNVYORVIFXEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-19-18(23)22-16-10-13-6-5-7-14(15(13)11-21-16)12-24-17-8-3-4-9-20-17/h3-11H,2,12H2,1H3,(H2,19,21,22,23).
What are the key properties of 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea?
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea has a molecular weight of 322.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea is sourced from PubChem (CID 67447739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).