N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide

C23H28N2O4 — CID 7096893

IUPACN-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@H](NC(=O)c1ccccc1)C(C)C)CC2
InChIInChI=1S/C23H28N2O4/c1-15(2)21(24-22(26)16-8-6-5-7-9-16)23(27)25-11-10-17-12-19(28-3)20(29-4)13-18(17)14-25/h5-9,12-13,15,21H,10-11,14H2,1-4H3,(H,24,26)/t21-/m1/s1
InChIKeyWTYPTXUWHKPHLS-OAQYLSRUSA-N
MW396.49 g/mol
LogP3.04
Rot. Bonds6

About N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide

N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 7096893) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID7096893
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@H](NC(=O)c1ccccc1)C(C)C)CC2
InChIInChI=1S/C23H28N2O4/c1-15(2)21(24-22(26)16-8-6-5-7-9-16)23(27)25-11-10-17-12-19(28-3)20(29-4)13-18(17)14-25/h5-9,12-13,15,21H,10-11,14H2,1-4H3,(H,24,26)/t21-/m1/s1
InChIKeyWTYPTXUWHKPHLS-OAQYLSRUSA-N
XLogP3.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 22599915
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
3,4-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 110349066
3-chloro-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 110349024
N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 29147511
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 78777337
N-[3-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]benzamide
CID 3903536
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268130
phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349033
2,6-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 110348628

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide (CID 7096893) is N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide is COc1cc2c(cc1OC)CN(C(=O)[C@H](NC(=O)c1ccccc1)C(C)C)CC2.
What is the InChIKey of N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is WTYPTXUWHKPHLS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)21(24-22(26)16-8-6-5-7-9-16)23(27)25-11-10-17-12-19(28-3)20(29-4)13-18(17)14-25/h5-9,12-13,15,21H,10-11,14H2,1-4H3,(H,24,26)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 7096893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).