N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide

C22H27N2O4+ — CID 7097141

IUPACN-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H](C)[NH+](CC(=O)Nc1cccc(C(C)=O)c1)CC2
InChIInChI=1S/C22H26N2O4/c1-14-19-12-21(28-4)20(27-3)11-17(19)8-9-24(14)13-22(26)23-18-7-5-6-16(10-18)15(2)25/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,23,26)/p+1/t14-/m0/s1
InChIKeyIABIQIIFCBYRRU-AWEZNQCLSA-O
MW383.47 g/mol
LogP2.05
Rot. Bonds6

About N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide

N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide (PubChem CID 7097141) has the molecular formula C22H27N2O4+ and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
PubChem CID7097141
Molecular FormulaC22H27N2O4+
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC NameN-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H](C)[NH+](CC(=O)Nc1cccc(C(C)=O)c1)CC2
InChIInChI=1S/C22H26N2O4/c1-14-19-12-21(28-4)20(27-3)11-17(19)8-9-24(14)13-22(26)23-18-7-5-6-16(10-18)15(2)25/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,23,26)/p+1/t14-/m0/s1
InChIKeyIABIQIIFCBYRRU-AWEZNQCLSA-O
XLogP2.05
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[(7R)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide
CID 7677874
methyl 2-[(1S)-2-[2-(3-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250978
N-(2,4-difluorophenyl)-2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7646837
N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999717
N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8992883
methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250941
N-(3-acetylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2406485
N-(3-acetylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930165
N-(3-acetylphenyl)-2-(2-methoxyphenyl)acetamide
CID 2711452
N-(3-acetylphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009580
N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446358
N-(3-acetylphenyl)-2-(2-methoxy-4,5-dimethylphenyl)acetamide
CID 110767948

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide (CID 7097141) is N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide is COc1cc2c(cc1OC)[C@H](C)[NH+](CC(=O)Nc1cccc(C(C)=O)c1)CC2.
What is the InChIKey of N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide?
The InChIKey is IABIQIIFCBYRRU-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H26N2O4/c1-14-19-12-21(28-4)20(27-3)11-17(19)8-9-24(14)13-22(26)23-18-7-5-6-16(10-18)15(2)25/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,23,26)/p+1/t14-/m0/s1.
What are the key properties of N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide?
N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide has a molecular weight of 383.47 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide is sourced from PubChem (CID 7097141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).