1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea

C17H20N4O — CID 166368604

IUPAC1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea
SMILESO=C(Nc1cccc2nccnc12)NC1CC2CCCC2C1
InChIInChI=1S/C17H20N4O/c22-17(20-13-9-11-3-1-4-12(11)10-13)21-15-6-2-5-14-16(15)19-8-7-18-14/h2,5-8,11-13H,1,3-4,9-10H2,(H2,20,21,22)
InChIKeyFEQFTWSXDXZZQE-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.33
Rot. Bonds2

About 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea

1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea (PubChem CID 166368604) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea.

Molecular Properties

Compound Name1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea
PubChem CID166368604
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea
SMILESO=C(Nc1cccc2nccnc12)NC1CC2CCCC2C1
InChIInChI=1S/C17H20N4O/c22-17(20-13-9-11-3-1-4-12(11)10-13)21-15-6-2-5-14-16(15)19-8-7-18-14/h2,5-8,11-13H,1,3-4,9-10H2,(H2,20,21,22)
InChIKeyFEQFTWSXDXZZQE-UHFFFAOYSA-N
XLogP3.33
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea 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

1-(2H-benzotriazol-4-yl)-3-cyclopentylurea
CID 110748937
1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3-quinoxalin-5-ylurea
CID 166399646
1-cyclobutyl-3-(3-hydroxy-2-methylphenyl)urea
CID 116658389
1-(oxolan-3-yl)-3-quinolin-8-ylurea
CID 115759047
N-[2-(cyclohexylcarbamoylamino)phenyl]acetamide
CID 113093681
1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
CID 47032833
1-(5-chloroquinolin-8-yl)-3-cyclopentylurea
CID 47201915
1-cyclobutyl-3-(2-phenylphenyl)urea
CID 115617882
1-cyclobutyl-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-4-yl]urea
CID 53236207
N-(3-cyclopropylcyclohexyl)quinolin-5-amine
CID 64595220
1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea
CID 72837754
1-(3-methylcyclohexyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 47031918

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea?
The IUPAC name of 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea (CID 166368604) is 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea.
What is the SMILES notation for 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea?
The canonical SMILES for 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea is O=C(Nc1cccc2nccnc12)NC1CC2CCCC2C1.
What is the InChIKey of 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea?
The InChIKey is FEQFTWSXDXZZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c22-17(20-13-9-11-3-1-4-12(11)10-13)21-15-6-2-5-14-16(15)19-8-7-18-14/h2,5-8,11-13H,1,3-4,9-10H2,(H2,20,21,22).
What are the key properties of 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea?
1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea has a molecular weight of 296.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea is sourced from PubChem (CID 166368604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).