1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

C16H18N4O2 — CID 90642938

IUPAC1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1
InChIInChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
InChIKeyDMIDPTCQPIJYFE-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.98
Rot. Bonds3

About 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 90642938) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID90642938
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1
InChIInChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
InChIKeyDMIDPTCQPIJYFE-UHFFFAOYSA-N
XLogP1.98
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 90642938) is 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1.
What is the InChIKey of 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is DMIDPTCQPIJYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22).
What are the key properties of 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 298.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 90642938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).