2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol

C14H20N2O2 — CID 166070942

IUPAC2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESOC1CN([C@@H]2CCNC[C@H]2O)Cc2ccccc21
InChIInChI=1S/C14H20N2O2/c17-13-7-15-6-5-12(13)16-8-10-3-1-2-4-11(10)14(18)9-16/h1-4,12-15,17-18H,5-9H2/t12-,13-,14?/m1/s1
InChIKeyAMGKYTSBCQQCSL-ZFXTZCCVSA-N
MW248.33 g/mol
LogP0.26
Rot. Bonds1

About 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol

2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 166070942) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID166070942
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESOC1CN([C@@H]2CCNC[C@H]2O)Cc2ccccc21
InChIInChI=1S/C14H20N2O2/c17-13-7-15-6-5-12(13)16-8-10-3-1-2-4-11(10)14(18)9-16/h1-4,12-15,17-18H,5-9H2/t12-,13-,14?/m1/s1
InChIKeyAMGKYTSBCQQCSL-ZFXTZCCVSA-N
XLogP0.26
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol (CID 166070942) is 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol is OC1CN([C@@H]2CCNC[C@H]2O)Cc2ccccc21.
What is the InChIKey of 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is AMGKYTSBCQQCSL-ZFXTZCCVSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-13-7-15-6-5-12(13)16-8-10-3-1-2-4-11(10)14(18)9-16/h1-4,12-15,17-18H,5-9H2/t12-,13-,14?/m1/s1.
What are the key properties of 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol?
2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 248.33 g/mol, XLogP of 0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 166070942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).