N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide

C25H30N2O2 — CID 167498634

IUPACN-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide
SMILESCCCN(CC)C(=O)C(C)Cc1ccc2c(-c3ccccc3C)c[nH]c(=O)c2c1
InChIInChI=1S/C25H30N2O2/c1-5-13-27(6-2)25(29)18(4)14-19-11-12-21-22(15-19)24(28)26-16-23(21)20-10-8-7-9-17(20)3/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,26,28)
InChIKeyBHLCAAHSXHGTRR-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.94
Rot. Bonds7

About N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide

N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide (PubChem CID 167498634) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide
PubChem CID167498634
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC NameN-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide
SMILESCCCN(CC)C(=O)C(C)Cc1ccc2c(-c3ccccc3C)c[nH]c(=O)c2c1
InChIInChI=1S/C25H30N2O2/c1-5-13-27(6-2)25(29)18(4)14-19-11-12-21-22(15-19)24(28)26-16-23(21)20-10-8-7-9-17(20)3/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,26,28)
InChIKeyBHLCAAHSXHGTRR-UHFFFAOYSA-N
XLogP4.94
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]propanoate
CID 167498394
7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one
CID 167498254
2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]acetamide
CID 167498195
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
CID 167498419
(2S)-2-amino-N-ethyl-3-phenyl-N-propylpropanamide;hydrochloride
CID 119280650
4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498518
3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119191026
N-ethyl-2-methyl-N-(2-phenylethyl)butanamide
CID 78853488
2-[[2-(7-methyl-1H-indol-3-yl)acetyl]-propylamino]acetic acid
CID 119205068
(2S)-4-[2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-2-carboxylic acid
CID 167498651
2-hydroxy-2-phenyl-N,N-dipropylacetamide
CID 54160997

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide?
The IUPAC name of N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide (CID 167498634) is N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide.
What is the SMILES notation for N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide?
The canonical SMILES for N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide is CCCN(CC)C(=O)C(C)Cc1ccc2c(-c3ccccc3C)c[nH]c(=O)c2c1.
What is the InChIKey of N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide?
The InChIKey is BHLCAAHSXHGTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-13-27(6-2)25(29)18(4)14-19-11-12-21-22(15-19)24(28)26-16-23(21)20-10-8-7-9-17(20)3/h7-12,15-16,18H,5-6,13-14H2,1-4H3,(H,26,28).
What are the key properties of N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide?
N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide has a molecular weight of 390.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-3-[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]-N-propylpropanamide is sourced from PubChem (CID 167498634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).