N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide

C25H22N2O3 — CID 109047928

IUPACN-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
SMILESCC(=O)c1cccc(NC(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C25H22N2O3/c1-17(28)21-7-4-8-23(15-21)26-24(29)19-9-11-20(12-10-19)25(30)27-14-13-18-5-2-3-6-22(18)16-27/h2-12,15H,13-14,16H2,1H3,(H,26,29)
InChIKeyYMANHOXPHQSDGW-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.34
Rot. Bonds4

About N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide

N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide (PubChem CID 109047928) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
PubChem CID109047928
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC NameN-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
SMILESCC(=O)c1cccc(NC(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C25H22N2O3/c1-17(28)21-7-4-8-23(15-21)26-24(29)19-9-11-20(12-10-19)25(30)27-14-13-18-5-2-3-6-22(18)16-27/h2-12,15H,13-14,16H2,1H3,(H,26,29)
InChIKeyYMANHOXPHQSDGW-UHFFFAOYSA-N
XLogP4.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide
CID 889511
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046418
1-[3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]amino]phenyl]ethanone
CID 109121887
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-fluorophenyl)benzamide
CID 109047920
N-(2-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047922
N-(2,6-difluorophenyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109055372

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?
The IUPAC name of N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide (CID 109047928) is N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?
The canonical SMILES for N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide is CC(=O)c1cccc(NC(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?
The InChIKey is YMANHOXPHQSDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-17(28)21-7-4-8-23(15-21)26-24(29)19-9-11-20(12-10-19)25(30)27-14-13-18-5-2-3-6-22(18)16-27/h2-12,15H,13-14,16H2,1H3,(H,26,29).
What are the key properties of N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide?
N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide has a molecular weight of 398.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide is sourced from PubChem (CID 109047928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).