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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1-azepanyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 9977590
N-[3-fluoro-4-(1-pyrrolidinyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 10022547
1-Isoquinolin-5-yl-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}urea
CID 10247042
N-5-isoquinolinyl-N'-[4-(4-morpholinyl)benzyl]urea
CID 10248092
3-{[4-(Azepan-1-yl)-3-fluorophenyl]methyl}-1-isoquinolin-5-ylurea
CID 10385845
3-{[4-(Dimethylamino)phenyl]methyl}-1-isoquinolin-5-ylurea
CID 10426159
3-{[4-(Azepan-1-yl)phenyl]methyl}-1-isoquinolin-5-ylurea
CID 10429507
N-(3-amino-5-isoquinolinyl)-N'-[4-(1-azepanyl)benzyl]urea
CID 10452949
1-Benzhydryl-3-(isoquinolin-5-yl)urea
CID 10473280
3-{[4-(Azocan-1-yl)phenyl]methyl}-1-isoquinolin-5-ylurea
CID 11234633
(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-4,11-Diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-Hexaene-3,12-Dione
CID 57842673
1-{2-[1-(Aminomethyl)cyclohexyl]ethyl}-3-Isoquinolin-6-Ylurea
CID 77620540

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).