2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride

C29H43Cl2N3O3 — CID 24823927

IUPAC2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CN1CCc2ccc(O)cc2C1.Cl.Cl
InChIInChI=1S/C29H41N3O3.2ClH/c1-20(2)27(30-28(35)19-31-12-10-22-8-9-26(34)14-23(22)17-31)18-32-13-11-29(4,21(3)16-32)24-6-5-7-25(33)15-24;;/h5-9,14-15,20-21,27,33-34H,10-13,16-19H2,1-4H3,(H,30,35);2*1H/t21-,27+,29+;;/m0../s1
InChIKeyYXVZKQOSJBDBNQ-LUWJQPJNSA-N
MW552.59 g/mol
LogP4.74
Rot. Bonds7

About 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride

2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride (PubChem CID 24823927) has the molecular formula C29H43Cl2N3O3 and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride
PubChem CID24823927
Molecular FormulaC29H43Cl2N3O3
Molecular Weight552.59 g/mol
Exact Mass551.27
IUPAC Name2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CN1CCc2ccc(O)cc2C1.Cl.Cl
InChIInChI=1S/C29H41N3O3.2ClH/c1-20(2)27(30-28(35)19-31-12-10-22-8-9-26(34)14-23(22)17-31)18-32-13-11-29(4,21(3)16-32)24-6-5-7-25(33)15-24;;/h5-9,14-15,20-21,27,33-34H,10-13,16-19H2,1-4H3,(H,30,35);2*1H/t21-,27+,29+;;/m0../s1
InChIKeyYXVZKQOSJBDBNQ-LUWJQPJNSA-N
XLogP4.74
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride?
The IUPAC name of 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride (CID 24823927) is 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride?
The canonical SMILES for 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride is CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CN1CCc2ccc(O)cc2C1.Cl.Cl.
What is the InChIKey of 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride?
The InChIKey is YXVZKQOSJBDBNQ-LUWJQPJNSA-N. The full InChI is InChI=1S/C29H41N3O3.2ClH/c1-20(2)27(30-28(35)19-31-12-10-22-8-9-26(34)14-23(22)17-31)18-32-13-11-29(4,21(3)16-32)24-6-5-7-25(33)15-24;;/h5-9,14-15,20-21,27,33-34H,10-13,16-19H2,1-4H3,(H,30,35);2*1H/t21-,27+,29+;;/m0../s1.
What are the key properties of 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride?
2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride has a molecular weight of 552.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]acetamide;dihydrochloride is sourced from PubChem (CID 24823927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).