1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H28N2O3 — CID 606162

IUPAC1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1O)CCN(C(=O)NC(C)c1ccccc1)C2Cc1ccccc1
InChIInChI=1S/C26H28N2O3/c1-18(20-11-7-4-8-12-20)27-26(30)28-14-13-21-16-24(29)25(31-2)17-22(21)23(28)15-19-9-5-3-6-10-19/h3-12,16-18,23,29H,13-15H2,1-2H3,(H,27,30)
InChIKeyXSUMJUOJJNCJJK-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.01
Rot. Bonds5

About 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 606162) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID606162
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1O)CCN(C(=O)NC(C)c1ccccc1)C2Cc1ccccc1
InChIInChI=1S/C26H28N2O3/c1-18(20-11-7-4-8-12-20)27-26(30)28-14-13-21-16-24(29)25(31-2)17-22(21)23(28)15-19-9-5-3-6-10-19/h3-12,16-18,23,29H,13-15H2,1-2H3,(H,27,30)
InChIKeyXSUMJUOJJNCJJK-UHFFFAOYSA-N
XLogP5.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 14504439
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 101229279
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 177422624
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7055271
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 24762885
1-[(3,4-dichlorophenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 22643301
2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[methoxy(phenyl)methyl]acetamide
CID 139968420
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742754

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 606162) is 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1O)CCN(C(=O)NC(C)c1ccccc1)C2Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XSUMJUOJJNCJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18(20-11-7-4-8-12-20)27-26(30)28-14-13-21-16-24(29)25(31-2)17-22(21)23(28)15-19-9-5-3-6-10-19/h3-12,16-18,23,29H,13-15H2,1-2H3,(H,27,30).
What are the key properties of 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-7-methoxy-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 606162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).