N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide

C27H28N2O4 — CID 16943640

IUPACN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)cc1OCC
InChIInChI=1S/C27H28N2O4/c1-3-32-24-13-11-21(17-25(24)33-4-2)26(30)28-23-12-10-19-14-15-29(18-22(19)16-23)27(31)20-8-6-5-7-9-20/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,28,30)
InChIKeyOJXHYBPOYNEKMO-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.93
Rot. Bonds7

About N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide (PubChem CID 16943640) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
PubChem CID16943640
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)cc1OCC
InChIInChI=1S/C27H28N2O4/c1-3-32-24-13-11-21(17-25(24)33-4-2)26(30)28-23-12-10-19-14-15-29(18-22(19)16-23)27(31)20-8-6-5-7-9-20/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,28,30)
InChIKeyOJXHYBPOYNEKMO-UHFFFAOYSA-N
XLogP4.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide with MolForge

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Related Compounds

methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide
CID 16944307
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide
CID 16943689
3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930290
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-ethoxybenzamide
CID 16943471
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide
CID 16943535
N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047928
4-ethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597840
2-(4-benzoylpiperazin-1-yl)-N-(3,4-diethoxyphenyl)acetamide
CID 9223268
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide?
The IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide (CID 16943640) is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide.
What is the SMILES notation for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide?
The canonical SMILES for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)cc1OCC.
What is the InChIKey of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide?
The InChIKey is OJXHYBPOYNEKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-32-24-13-11-21(17-25(24)33-4-2)26(30)28-23-12-10-19-14-15-29(18-22(19)16-23)27(31)20-8-6-5-7-9-20/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,28,30).
What are the key properties of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide?
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide has a molecular weight of 444.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide is sourced from PubChem (CID 16943640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).