1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol

C9H17NO2 — CID 117046492

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol
SMILESOC1CCC(O)C2CNCCC12
InChIInChI=1S/C9H17NO2/c11-8-1-2-9(12)7-5-10-4-3-6(7)8/h6-12H,1-5H2
InChIKeyONLKXSBZJKCQEI-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.27
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol

1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol (PubChem CID 117046492) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol
PubChem CID117046492
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol
SMILESOC1CCC(O)C2CNCCC12
InChIInChI=1S/C9H17NO2/c11-8-1-2-9(12)7-5-10-4-3-6(7)8/h6-12H,1-5H2
InChIKeyONLKXSBZJKCQEI-UHFFFAOYSA-N
XLogP-0.27
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-4,7-diol
CID 176808820
3-(2-hydroxycycloheptyl)piperidin-4-ol
CID 114451837
(4aS,7S,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-7-ol
CID 155904641
(3aS,4R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ol
CID 99123348
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol
CID 117046494
(3S,4R)-3-methylpiperidin-4-ol;hydrochloride
CID 69092530
(3aR,4R,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ol;hydrochloride
CID 91800946
3-(3-methylcyclohexyl)piperidin-4-ol
CID 114451939
4-aminopiperidin-3-ol
CID 54373786
CID 58592953
CID 58592953
(3R)-3-aminopiperidin-4-ol
CID 52917019
pyrrolidin-3-ol;yttrium
CID 171793712

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol (CID 117046492) is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol is OC1CCC(O)C2CNCCC12.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol?
The InChIKey is ONLKXSBZJKCQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c11-8-1-2-9(12)7-5-10-4-3-6(7)8/h6-12H,1-5H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol?
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol has a molecular weight of 171.24 g/mol, XLogP of -0.27, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol is sourced from PubChem (CID 117046492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).