7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one

C25H28N2O2 — CID 167498254

IUPAC7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(CC(C)C(=O)N3CCCCC3)ccc12
InChIInChI=1S/C25H28N2O2/c1-17-8-4-5-9-20(17)23-16-26-24(28)22-15-19(10-11-21(22)23)14-18(2)25(29)27-12-6-3-7-13-27/h4-5,8-11,15-16,18H,3,6-7,12-14H2,1-2H3,(H,26,28)
InChIKeyMFAUVSDGXNVPET-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.69
Rot. Bonds4

About 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one

7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one (PubChem CID 167498254) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one
PubChem CID167498254
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(CC(C)C(=O)N3CCCCC3)ccc12
InChIInChI=1S/C25H28N2O2/c1-17-8-4-5-9-20(17)23-16-26-24(28)22-15-19(10-11-21(22)23)14-18(2)25(29)27-12-6-3-7-13-27/h4-5,8-11,15-16,18H,3,6-7,12-14H2,1-2H3,(H,26,28)
InChIKeyMFAUVSDGXNVPET-UHFFFAOYSA-N
XLogP4.69
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one with MolForge

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Related Compounds

ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate
CID 167498394
acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
CID 167498419
(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid
CID 167498401
3-(3-hydroxy-4-methylphenyl)-2-methyl-1-piperidin-1-ylpropan-1-one
CID 66609867
4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498518
(3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile
CID 167498952
(2S)-4-[2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-2-carboxylic acid
CID 167498651
2-methyl-1-piperidin-1-yl-3-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 20770261
2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]acetamide
CID 167498195
(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
CID 167498218
4-(2-methylphenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]chromen-2-one
CID 167498983
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylbenzamide
CID 110286442

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one?
The IUPAC name of 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one (CID 167498254) is 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one is Cc1ccccc1-c1c[nH]c(=O)c2cc(CC(C)C(=O)N3CCCCC3)ccc12.
What is the InChIKey of 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one?
The InChIKey is MFAUVSDGXNVPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-17-8-4-5-9-20(17)23-16-26-24(28)22-15-19(10-11-21(22)23)14-18(2)25(29)27-12-6-3-7-13-27/h4-5,8-11,15-16,18H,3,6-7,12-14H2,1-2H3,(H,26,28).
What are the key properties of 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one?
7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one has a molecular weight of 388.51 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 167498254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).