1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone

C29H32N2O4 — CID 149008459

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone
SMILESC[C@H](Cc1cccc(CC(=O)N2CCc3ccccc3C2)c1)NCC(=O)c1ccc(O)c(CO)c1
InChIInChI=1S/C29H32N2O4/c1-20(30-17-28(34)24-9-10-27(33)26(16-24)19-32)13-21-5-4-6-22(14-21)15-29(35)31-12-11-23-7-2-3-8-25(23)18-31/h2-10,14,16,20,30,32-33H,11-13,15,17-19H2,1H3/t20-/m1/s1
InChIKeyQBBAADQAAQLLPK-HXUWFJFHSA-N
MW472.59 g/mol
LogP3.42
Rot. Bonds9

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone (PubChem CID 149008459) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone
PubChem CID149008459
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone
SMILESC[C@H](Cc1cccc(CC(=O)N2CCc3ccccc3C2)c1)NCC(=O)c1ccc(O)c(CO)c1
InChIInChI=1S/C29H32N2O4/c1-20(30-17-28(34)24-9-10-27(33)26(16-24)19-32)13-21-5-4-6-22(14-21)15-29(35)31-12-11-23-7-2-3-8-25(23)18-31/h2-10,14,16,20,30,32-33H,11-13,15,17-19H2,1H3/t20-/m1/s1
InChIKeyQBBAADQAAQLLPK-HXUWFJFHSA-N
XLogP3.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone with MolForge

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone
CID 159973405
3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 58959817
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 172896140
4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid
CID 11409561
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598297
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone (CID 149008459) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone is C[C@H](Cc1cccc(CC(=O)N2CCc3ccccc3C2)c1)NCC(=O)c1ccc(O)c(CO)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone?
The InChIKey is QBBAADQAAQLLPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-20(30-17-28(34)24-9-10-27(33)26(16-24)19-32)13-21-5-4-6-22(14-21)15-29(35)31-12-11-23-7-2-3-8-25(23)18-31/h2-10,14,16,20,30,32-33H,11-13,15,17-19H2,1H3/t20-/m1/s1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone has a molecular weight of 472.59 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[(2R)-2-[[2-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxoethyl]amino]propyl]phenyl]ethanone is sourced from PubChem (CID 149008459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).