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

C9H17NO2 — CID 117046494

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol
SMILESOC1CC(O)C2CCNCC2C1
InChIInChI=1S/C9H17NO2/c11-7-3-6-5-10-2-1-8(6)9(12)4-7/h6-12H,1-5H2
InChIKeyJQCJUPOPQFCFPK-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.27
Rot. Bonds

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

1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol (PubChem CID 117046494) 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-5,7-diol.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol
PubChem CID117046494
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol
SMILESOC1CC(O)C2CCNCC2C1
InChIInChI=1S/C9H17NO2/c11-7-3-6-5-10-2-1-8(6)9(12)4-7/h6-12H,1-5H2
InChIKeyJQCJUPOPQFCFPK-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

3-azabicyclo[4.2.0]octan-7-amine
CID 21475401
3-pyrrolidin-3-ylcyclohexan-1-ol
CID 84731820
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,8-diol
CID 117046492
(4aS,7S,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-7-ol
CID 155904641
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
pyrrolidin-3-ol;yttrium
CID 171793712
pyrrolidin-3-ol;uranium
CID 143428396
(4aR,5S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine-5-carboxylic acid
CID 178194493
4-pyrrolidin-3-yloxolan-3-ol
CID 130503492
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
CID 74889665
cis-(1R,2S)-cyclopentane-1,2,4-triol
CID 11073392
(3R,4S)-4-(azetidin-3-yl)-3-fluoropiperidine
CID 130985817

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol (CID 117046494) is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol is OC1CC(O)C2CCNCC2C1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol?
The InChIKey is JQCJUPOPQFCFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c11-7-3-6-5-10-2-1-8(6)9(12)4-7/h6-12H,1-5H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-diol?
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-5,7-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-5,7-diol is sourced from PubChem (CID 117046494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).