N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide

C24H28N2O4 — CID 7097264

IUPACN-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide
SMILESCOc1cc2c(cc1OC)C(CC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)=NCC2
InChIInChI=1S/C24H28N2O4/c1-15(2)23(26-24(28)16-8-6-5-7-9-16)20(27)14-19-18-13-22(30-4)21(29-3)12-17(18)10-11-25-19/h5-9,12-13,15,23H,10-11,14H2,1-4H3,(H,26,28)/t23-/m0/s1
InChIKeyYZJLPNHEAWKYRN-QHCPKHFHSA-N
MW408.50 g/mol
LogP3.46
Rot. Bonds8

About N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide

N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide (PubChem CID 7097264) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide
PubChem CID7097264
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC NameN-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide
SMILESCOc1cc2c(cc1OC)C(CC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)=NCC2
InChIInChI=1S/C24H28N2O4/c1-15(2)23(26-24(28)16-8-6-5-7-9-16)20(27)14-19-18-13-22(30-4)21(29-3)12-17(18)10-11-25-19/h5-9,12-13,15,23H,10-11,14H2,1-4H3,(H,26,28)/t23-/m0/s1
InChIKeyYZJLPNHEAWKYRN-QHCPKHFHSA-N
XLogP3.46
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide with MolForge

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Related Compounds

1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide
CID 7600846
1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(2-methylsulfanylphenyl)urea
CID 4100827
N-[(1R)-1-(2-ethyl-4,5-dimethoxyphenyl)ethyl]benzamide
CID 832433
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 91664959
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-1-(5-nitrothiophen-2-yl)ethanone
CID 7632097
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
(2-chlorophenyl)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanone
CID 10568385
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926493
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
CID 53297789

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide?
The IUPAC name of N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide (CID 7097264) is N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide.
What is the SMILES notation for N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide?
The canonical SMILES for N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide is COc1cc2c(cc1OC)C(CC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)=NCC2.
What is the InChIKey of N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide?
The InChIKey is YZJLPNHEAWKYRN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-15(2)23(26-24(28)16-8-6-5-7-9-16)20(27)14-19-18-13-22(30-4)21(29-3)12-17(18)10-11-25-19/h5-9,12-13,15,23H,10-11,14H2,1-4H3,(H,26,28)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide?
N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide has a molecular weight of 408.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide is sourced from PubChem (CID 7097264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).