N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide

C26H24Cl2N2O2 — CID 46830010

IUPACN-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2C1c1ccccc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl2N2O2/c27-21-11-10-20(23(28)16-21)17-29-24(31)12-13-25(32)30-15-14-18-6-4-5-9-22(18)26(30)19-7-2-1-3-8-19/h1-11,16,26H,12-15,17H2,(H,29,31)
InChIKeyXSEUIQVVTAQLTI-UHFFFAOYSA-N
MW467.40 g/mol
LogP5.56
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide

N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide (PubChem CID 46830010) has the molecular formula C26H24Cl2N2O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide
PubChem CID46830010
Molecular FormulaC26H24Cl2N2O2
Molecular Weight467.40 g/mol
Exact Mass466.12
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide
SMILESO=C(CCC(=O)N1CCc2ccccc2C1c1ccccc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl2N2O2/c27-21-11-10-20(23(28)16-21)17-29-24(31)12-13-25(32)30-15-14-18-6-4-5-9-22(18)26(30)19-7-2-1-3-8-19/h1-11,16,26H,12-15,17H2,(H,29,31)
InChIKeyXSEUIQVVTAQLTI-UHFFFAOYSA-N
XLogP5.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384325
N-(2-chlorophenyl)-4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384285
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
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-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384265
N-(furan-2-ylmethyl)-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384304
4-oxo-4-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129384283
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
N-[(3,4-difluorophenyl)methyl]-4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanamide
CID 45376387
(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391656

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide (CID 46830010) is N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide is O=C(CCC(=O)N1CCc2ccccc2C1c1ccccc1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide?
The InChIKey is XSEUIQVVTAQLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2/c27-21-11-10-20(23(28)16-21)17-29-24(31)12-13-25(32)30-15-14-18-6-4-5-9-22(18)26(30)19-7-2-1-3-8-19/h1-11,16,26H,12-15,17H2,(H,29,31).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide?
N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide has a molecular weight of 467.40 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanamide is sourced from PubChem (CID 46830010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).