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

C11H21N3O4 — CID 77386335

IUPAC1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
SMILESCN(C)C(=O)NC1CN2CCC(O)C2C(O)C1O
InChIInChI=1S/C11H21N3O4/c1-13(2)11(18)12-6-5-14-4-3-7(15)8(14)10(17)9(6)16/h6-10,15-17H,3-5H2,1-2H3,(H,12,18)
InChIKeyKQAZZMRPPNJETP-UHFFFAOYSA-N
MW259.31 g/mol
LogP-2.20
Rot. Bonds1

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

1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea (PubChem CID 77386335) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
PubChem CID77386335
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
SMILESCN(C)C(=O)NC1CN2CCC(O)C2C(O)C1O
InChIInChI=1S/C11H21N3O4/c1-13(2)11(18)12-6-5-14-4-3-7(15)8(14)10(17)9(6)16/h6-10,15-17H,3-5H2,1-2H3,(H,12,18)
InChIKeyKQAZZMRPPNJETP-UHFFFAOYSA-N
XLogP-2.20
TPSA96.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
3-methyl-N-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)butanamide
CID 77259572
(6S,7R,8R)-6-(methylamino)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 70920066
1-propyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
CID 77389932
N-[(1S,6S,7R,8R)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]benzamide
CID 44634035
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
3-[(1R,2R)-2-hydroxycyclohexyl]-1,1-dimethylurea
CID 40636941
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(1S,6S,7S,8R,8aR)-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol
CID 14636219
1,1-dimethyl-3-(2-methylcyclopropyl)urea
CID 115608993
1,1-dimethyl-3-(1-methylpyrrolidin-3-yl)urea
CID 18722887

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea?
The IUPAC name of 1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea (CID 77386335) is 1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea?
The canonical SMILES for 1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea is CN(C)C(=O)NC1CN2CCC(O)C2C(O)C1O.
What is the InChIKey of 1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea?
The InChIKey is KQAZZMRPPNJETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-13(2)11(18)12-6-5-14-4-3-7(15)8(14)10(17)9(6)16/h6-10,15-17H,3-5H2,1-2H3,(H,12,18).
What are the key properties of 1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea?
1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea has a molecular weight of 259.31 g/mol, XLogP of -2.20, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea is sourced from PubChem (CID 77386335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).