1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol

C12H24N2O3 — CID 140579617

IUPAC1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol
SMILESCCN(CC)C1(O)CCN2CCC(O)C(O)C21
InChIInChI=1S/C12H24N2O3/c1-3-14(4-2)12(17)6-8-13-7-5-9(15)10(16)11(12)13/h9-11,15-17H,3-8H2,1-2H3
InChIKeyGEONJGMFPHUMCJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP-0.78
Rot. Bonds3

About 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol

1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol (PubChem CID 140579617) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol.

Molecular Properties

Compound Name1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol
PubChem CID140579617
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol
SMILESCCN(CC)C1(O)CCN2CCC(O)C(O)C21
InChIInChI=1S/C12H24N2O3/c1-3-14(4-2)12(17)6-8-13-7-5-9(15)10(16)11(12)13/h9-11,15-17H,3-8H2,1-2H3
InChIKeyGEONJGMFPHUMCJ-UHFFFAOYSA-N
XLogP-0.78
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
CID 162953448
1-cyclopropyl-4-(2-methylprop-1-enyl)piperidin-4-ol
CID 130591672
(1R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,7,8-tetrol
CID 143167608
6-(4-ethylpiperidin-1-yl)-2,2-dimethylcyclohexan-1-ol
CID 79836829
3-(aminomethyl)-N-butyl-1-cyclopropyl-N-ethylpyrrolidin-3-amine
CID 62975638
5-[cyclopropyl(ethyl)amino]-2,2-dimethylcyclopentan-1-ol
CID 79856694
4-(3,3-diethylpyrrolidin-1-yl)cyclohexan-1-ol
CID 114762652
1-(oxetan-3-yl)-4-propylpiperidin-4-ol
CID 145006365
4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-(4,4-difluorocyclohexyl)piperidin-4-ol
CID 100642775
1-(aminomethyl)-N-ethyl-N-(furan-2-ylmethyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine
CID 82853318

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol?
The IUPAC name of 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol (CID 140579617) is 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol.
What is the SMILES notation for 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol?
The canonical SMILES for 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol is CCN(CC)C1(O)CCN2CCC(O)C(O)C21.
What is the InChIKey of 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol?
The InChIKey is GEONJGMFPHUMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-14(4-2)12(17)6-8-13-7-5-9(15)10(16)11(12)13/h9-11,15-17H,3-8H2,1-2H3.
What are the key properties of 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol?
1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol has a molecular weight of 244.33 g/mol, XLogP of -0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol is sourced from PubChem (CID 140579617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).