2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide

C22H27N3O4 — CID 9288622

IUPAC2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)CN1CCc2cc(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)/t21-/m1/s1
InChIKeyHJVGPOKTJRKWIZ-OAQYLSRUSA-N
MW397.48 g/mol
LogP2.50
Rot. Bonds6

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

2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide (PubChem CID 9288622) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
PubChem CID9288622
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)CN1CCc2cc(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)/t21-/m1/s1
InChIKeyHJVGPOKTJRKWIZ-OAQYLSRUSA-N
XLogP2.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 9288643
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 41095626
4-[[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-N-methylbenzamide
CID 25485345
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpropanamide
CID 18133424
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)acetamide
CID 51199578
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288621
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide?
The IUPAC name of 2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide (CID 9288622) is 2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide is CCNC(=O)NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1.
What is the InChIKey of 2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide?
The InChIKey is HJVGPOKTJRKWIZ-OAQYLSRUSA-N. 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)/t21-/m1/s1.
What are the key properties of 2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide?
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide is sourced from PubChem (CID 9288622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).