(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone

C16H22N2O3 — CID 163317725

IUPAC(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone
SMILESCN1CC[C@@H](O)[C@H](C(=O)N2CCc3c(O)cccc3C2)C1
InChIInChI=1S/C16H22N2O3/c1-17-7-6-15(20)13(10-17)16(21)18-8-5-12-11(9-18)3-2-4-14(12)19/h2-4,13,15,19-20H,5-10H2,1H3/t13-,15-/m1/s1
InChIKeyNHYAMSZUKXWPDV-UKRRQHHQSA-N
MW290.36 g/mol
LogP0.59
Rot. Bonds1

About (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone

(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone (PubChem CID 163317725) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone
PubChem CID163317725
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone
SMILESCN1CC[C@@H](O)[C@H](C(=O)N2CCc3c(O)cccc3C2)C1
InChIInChI=1S/C16H22N2O3/c1-17-7-6-15(20)13(10-17)16(21)18-8-5-12-11(9-18)3-2-4-14(12)19/h2-4,13,15,19-20H,5-10H2,1H3/t13-,15-/m1/s1
InChIKeyNHYAMSZUKXWPDV-UKRRQHHQSA-N
XLogP0.59
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone?
The IUPAC name of (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone (CID 163317725) is (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone.
What is the SMILES notation for (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone?
The canonical SMILES for (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone is CN1CC[C@@H](O)[C@H](C(=O)N2CCc3c(O)cccc3C2)C1.
What is the InChIKey of (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone?
The InChIKey is NHYAMSZUKXWPDV-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17-7-6-15(20)13(10-17)16(21)18-8-5-12-11(9-18)3-2-4-14(12)19/h2-4,13,15,19-20H,5-10H2,1H3/t13-,15-/m1/s1.
What are the key properties of (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone?
(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone has a molecular weight of 290.36 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone is sourced from PubChem (CID 163317725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).