2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide

C22H28N3O4+ — CID 9288621

IUPAC2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1
InChIInChI=1S/C22H27N3O4/c1-4-23-22(27)24-20(26)14-25-11-10-16-12-18(28-2)19(29-3)13-17(16)21(25)15-8-6-5-7-9-15/h5-9,12-13,21H,4,10-11,14H2,1-3H3,(H2,23,24,26,27)/p+1/t21-/m1/s1
InChIKeyHJVGPOKTJRKWIZ-OAQYLSRUSA-O
MW398.48 g/mol
LogP1.08
Rot. Bonds6

About 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide

2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide (PubChem CID 9288621) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide
PubChem CID9288621
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1
InChIInChI=1S/C22H27N3O4/c1-4-23-22(27)24-20(26)14-25-11-10-16-12-18(28-2)19(29-3)13-17(16)21(25)15-8-6-5-7-9-15/h5-9,12-13,21H,4,10-11,14H2,1-3H3,(H2,23,24,26,27)/p+1/t21-/m1/s1
InChIKeyHJVGPOKTJRKWIZ-OAQYLSRUSA-O
XLogP1.08
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide with MolForge

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Related Compounds

2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide
CID 11938635
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
N-benzyl-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 9288728
2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 55354333
N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 55411234
methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 11938340
N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7097141
2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8790653
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 9288643
1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone
CID 8790662
1-(azocan-1-yl)-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone
CID 8790660
methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 8847370

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide?
The IUPAC name of 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide (CID 9288621) is 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide is CCNC(=O)NC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1.
What is the InChIKey of 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide?
The InChIKey is HJVGPOKTJRKWIZ-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-4-23-22(27)24-20(26)14-25-11-10-16-12-18(28-2)19(29-3)13-17(16)21(25)15-8-6-5-7-9-15/h5-9,12-13,21H,4,10-11,14H2,1-3H3,(H2,23,24,26,27)/p+1/t21-/m1/s1.
What are the key properties of 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide?
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide has a molecular weight of 398.48 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide is sourced from PubChem (CID 9288621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).