3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C22H26N2O4 — CID 16943152

IUPAC3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1OC
InChIInChI=1S/C22H26N2O4/c1-14(2)22(26)24-10-9-15-5-7-18(11-17(15)13-24)23-21(25)16-6-8-19(27-3)20(12-16)28-4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyQVKXLXGWTGCDRN-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.50
Rot. Bonds5

About 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16943152) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16943152
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1OC
InChIInChI=1S/C22H26N2O4/c1-14(2)22(26)24-10-9-15-5-7-18(11-17(15)13-24)23-21(25)16-6-8-19(27-3)20(12-16)28-4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyQVKXLXGWTGCDRN-UHFFFAOYSA-N
XLogP3.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943068
3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943094
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034857
2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943182
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
CID 16943083
2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943105
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride
CID 22597764
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3,4-dimethoxybenzamide
CID 7586153

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16943152) is 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is COc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is QVKXLXGWTGCDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)22(26)24-10-9-15-5-7-18(11-17(15)13-24)23-21(25)16-6-8-19(27-3)20(12-16)28-4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,25).
What are the key properties of 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16943152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).