2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one

C20H20N2O2 — CID 97154666

IUPAC2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CN3Cc4ccccc4[C@H](O)C3)cc(=O)c2c1
InChIInChI=1S/C20H20N2O2/c1-13-6-7-18-17(8-13)19(23)9-15(21-18)11-22-10-14-4-2-3-5-16(14)20(24)12-22/h2-9,20,24H,10-12H2,1H3,(H,21,23)/t20-/m1/s1
InChIKeyZOZCXXYLTSIIDV-HXUWFJFHSA-N
MW320.39 g/mol
LogP2.89
Rot. Bonds2

About 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one

2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one (PubChem CID 97154666) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one
PubChem CID97154666
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CN3Cc4ccccc4[C@H](O)C3)cc(=O)c2c1
InChIInChI=1S/C20H20N2O2/c1-13-6-7-18-17(8-13)19(23)9-15(21-18)11-22-10-14-4-2-3-5-16(14)20(24)12-22/h2-9,20,24H,10-12H2,1H3,(H,21,23)/t20-/m1/s1
InChIKeyZOZCXXYLTSIIDV-HXUWFJFHSA-N
XLogP2.89
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one with MolForge

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Related Compounds

2-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-4-one
CID 72936620
2-[[(3R,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one
CID 133124192
6-methyl-2-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-quinolin-4-one
CID 72848669
6-methyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-1H-quinolin-4-one
CID 97137726
6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one
CID 72879344
(3R)-N-ethyl-1-[(6-methyl-4-oxo-1H-quinolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 124906654
6-methyl-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 72872414
2-[[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl]-6-methyl-1H-quinolin-4-one
CID 97115671
6-methyl-2-[[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 72894201
2-[[(2S)-2-(aminomethyl)piperidin-1-yl]methyl]-6-methyl-1H-quinolin-4-one
CID 97132129
2-[[4-(4-methylbenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 22580384
(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96572853

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one (CID 97154666) is 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one is Cc1ccc2[nH]c(CN3Cc4ccccc4[C@H](O)C3)cc(=O)c2c1.
What is the InChIKey of 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one?
The InChIKey is ZOZCXXYLTSIIDV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13-6-7-18-17(8-13)19(23)9-15(21-18)11-22-10-14-4-2-3-5-16(14)20(24)12-22/h2-9,20,24H,10-12H2,1H3,(H,21,23)/t20-/m1/s1.
What are the key properties of 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one?
2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one has a molecular weight of 320.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one is sourced from PubChem (CID 97154666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).