1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea

C12H23N3O4 — CID 77389932

IUPAC1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
SMILESCCCNC(=O)NC1CN2CCC(O)C2C(O)C1O
InChIInChI=1S/C12H23N3O4/c1-2-4-13-12(19)14-7-6-15-5-3-8(16)9(15)11(18)10(7)17/h7-11,16-18H,2-6H2,1H3,(H2,13,14,19)
InChIKeyZZRLXSUTCDRMFR-UHFFFAOYSA-N
MW273.33 g/mol
LogP-1.77
Rot. Bonds3

About 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea

1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea (PubChem CID 77389932) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea.

Molecular Properties

Compound Name1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
PubChem CID77389932
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
SMILESCCCNC(=O)NC1CN2CCC(O)C2C(O)C1O
InChIInChI=1S/C12H23N3O4/c1-2-4-13-12(19)14-7-6-15-5-3-8(16)9(15)11(18)10(7)17/h7-11,16-18H,2-6H2,1H3,(H2,13,14,19)
InChIKeyZZRLXSUTCDRMFR-UHFFFAOYSA-N
XLogP-1.77
TPSA105.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-1.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea with MolForge

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Related Compounds

N-[(6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]propanamide
CID 138727871
1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
CID 77386335
3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide
CID 77259572
1-[(1R,2R)-2-methylcyclopropyl]-3-propylurea
CID 130688362
1-(2-methylcycloheptyl)-3-propylurea
CID 115660989
1-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]oxolan-3-yl]-3-propylurea
CID 125417649
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
1-cyclopentyl-3-propylurea
CID 14343339
1-(4,4-dimethylcyclohexyl)-3-propylurea
CID 115660888
1-(2-aminocycloheptyl)-3-propylurea
CID 63258563
1-[2-(hydroxymethyl)cyclohexyl]-3-propylurea
CID 103722438
1-propyl-3-(3-tricyclo[3.2.1.02,4]octanyl)urea
CID 103793569

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea?
The IUPAC name of 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea (CID 77389932) is 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea.
What is the SMILES notation for 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea?
The canonical SMILES for 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea is CCCNC(=O)NC1CN2CCC(O)C2C(O)C1O.
What is the InChIKey of 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea?
The InChIKey is ZZRLXSUTCDRMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-2-4-13-12(19)14-7-6-15-5-3-8(16)9(15)11(18)10(7)17/h7-11,16-18H,2-6H2,1H3,(H2,13,14,19).
What are the key properties of 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea?
1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea has a molecular weight of 273.33 g/mol, XLogP of -1.77, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea is sourced from PubChem (CID 77389932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).