(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C17H18N2O4 — CID 70774986

IUPAC(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C(O)C2)c(OC)n1
InChIInChI=1S/C17H18N2O4/c1-22-15-8-7-13(16(18-15)23-2)17(21)19-9-11-5-3-4-6-12(11)14(20)10-19/h3-8,14,20H,9-10H2,1-2H3
InChIKeyDFSBMJOTQGLKPG-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.79
Rot. Bonds3

About (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 70774986) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID70774986
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C(O)C2)c(OC)n1
InChIInChI=1S/C17H18N2O4/c1-22-15-8-7-13(16(18-15)23-2)17(21)19-9-11-5-3-4-6-12(11)14(20)10-19/h3-8,14,20H,9-10H2,1-2H3
InChIKeyDFSBMJOTQGLKPG-UHFFFAOYSA-N
XLogP1.79
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179048
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179047
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone
CID 175641868
[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 25459630
(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 164699824
(2,6-dimethoxy-3-pyridinyl)-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 4670046
[(2S)-2-(cyclohexylmethyl)morpholin-4-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 26396060
(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70720006
(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 70711621
[(2S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198448
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 70774986) is (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccc(C(=O)N2Cc3ccccc3C(O)C2)c(OC)n1.
What is the InChIKey of (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is DFSBMJOTQGLKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-15-8-7-13(16(18-15)23-2)17(21)19-9-11-5-3-4-6-12(11)14(20)10-19/h3-8,14,20H,9-10H2,1-2H3.
What are the key properties of (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 314.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 70774986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).