acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one

C25H28N2O5 — CID 167498419

IUPACacetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
SMILESCC(=O)O.Cc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(=O)N3CCCC3)ccc12
InChIInChI=1S/C23H24N2O3.C2H4O2/c1-15-7-3-4-8-18(15)21-14-24-22(26)20-13-17(9-10-19(20)21)28-16(2)23(27)25-11-5-6-12-25;1-2(3)4/h3-4,7-10,13-14,16H,5-6,11-12H2,1-2H3,(H,24,26);1H3,(H,3,4)
InChIKeyBWTWQHCWUZPFLJ-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.98
Rot. Bonds4

About acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one

acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one (PubChem CID 167498419) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Nameacetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
PubChem CID167498419
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nameacetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
SMILESCC(=O)O.Cc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(=O)N3CCCC3)ccc12
InChIInChI=1S/C23H24N2O3.C2H4O2/c1-15-7-3-4-8-18(15)21-14-24-22(26)20-13-17(9-10-19(20)21)28-16(2)23(27)25-11-5-6-12-25;1-2(3)4/h3-4,7-10,13-14,16H,5-6,11-12H2,1-2H3,(H,24,26);1H3,(H,3,4)
InChIKeyBWTWQHCWUZPFLJ-UHFFFAOYSA-N
XLogP3.98
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498518
(2S)-4-[2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-2-carboxylic acid
CID 167498651
(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
CID 167498218
7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one
CID 167498254
4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
CID 167498156
4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498245
1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498243
(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid
CID 167498401
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
ethyl 1-[(2R)-2-[[4-(2-methylphenyl)-2-oxo-1H-quinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylate
CID 167498478
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
CID 167498460
CID 167498460

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one?
The IUPAC name of acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one (CID 167498419) is acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one.
What is the SMILES notation for acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one?
The canonical SMILES for acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one is CC(=O)O.Cc1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(=O)N3CCCC3)ccc12.
What is the InChIKey of acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one?
The InChIKey is BWTWQHCWUZPFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3.C2H4O2/c1-15-7-3-4-8-18(15)21-14-24-22(26)20-13-17(9-10-19(20)21)28-16(2)23(27)25-11-5-6-12-25;1-2(3)4/h3-4,7-10,13-14,16H,5-6,11-12H2,1-2H3,(H,24,26);1H3,(H,3,4).
What are the key properties of acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one?
acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one has a molecular weight of 436.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 167498419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).