4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide

C22H26N2O2 — CID 46829598

IUPAC4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCC(=O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-2-15-23-20(25)12-13-21(26)24-16-14-17-8-6-7-11-19(17)22(24)18-9-4-3-5-10-18/h3-11,22H,2,12-16H2,1H3,(H,23,25)
InChIKeySDAYAFNIWMCFKI-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.47
Rot. Bonds6

About 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide

4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide (PubChem CID 46829598) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide.

Molecular Properties

Compound Name4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
PubChem CID46829598
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCC(=O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-2-15-23-20(25)12-13-21(26)24-16-14-17-8-6-7-11-19(17)22(24)18-9-4-3-5-10-18/h3-11,22H,2,12-16H2,1H3,(H,23,25)
InChIKeySDAYAFNIWMCFKI-UHFFFAOYSA-N
XLogP3.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide
CID 46829826
N-[(2-chlorophenyl)methyl]-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384325
N-(furan-2-ylmethyl)-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384304
N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384265
4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129384283
N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide
CID 46830010
N-(2-chlorophenyl)-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384285
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid
CID 123677976
N-propyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110400562
2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396592

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide?
The IUPAC name of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide (CID 46829598) is 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide.
What is the SMILES notation for 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide?
The canonical SMILES for 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide is CCCNC(=O)CCC(=O)N1CCc2ccccc2C1c1ccccc1.
What is the InChIKey of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide?
The InChIKey is SDAYAFNIWMCFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-15-23-20(25)12-13-21(26)24-16-14-17-8-6-7-11-19(17)22(24)18-9-4-3-5-10-18/h3-11,22H,2,12-16H2,1H3,(H,23,25).
What are the key properties of 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide?
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide has a molecular weight of 350.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide is sourced from PubChem (CID 46829598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).