2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H28N2O3 — CID 59396549

IUPAC2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccccc1CC1c2ccccc2CCN1C(=O)CNC[C@@H](C)O
InChIInChI=1S/C22H28N2O3/c1-16(25)14-23-15-22(26)24-12-11-17-7-3-5-9-19(17)20(24)13-18-8-4-6-10-21(18)27-2/h3-10,16,20,23,25H,11-15H2,1-2H3/t16-,20?/m1/s1
InChIKeyWGQUUNFVECVERY-QRIPLOBPSA-N
MW368.48 g/mol
LogP2.33
Rot. Bonds7

About 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 59396549) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID59396549
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccccc1CC1c2ccccc2CCN1C(=O)CNC[C@@H](C)O
InChIInChI=1S/C22H28N2O3/c1-16(25)14-23-15-22(26)24-12-11-17-7-3-5-9-19(17)20(24)13-18-8-4-6-10-21(18)27-2/h3-10,16,20,23,25H,11-15H2,1-2H3/t16-,20?/m1/s1
InChIKeyWGQUUNFVECVERY-QRIPLOBPSA-N
XLogP2.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
2-[[(2R)-2-hydroxypropyl]amino]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396479
1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396280
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000050
1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396445
1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone
CID 89104174
2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396592
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396467
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 59396549) is 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccccc1CC1c2ccccc2CCN1C(=O)CNC[C@@H](C)O.
What is the InChIKey of 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is WGQUUNFVECVERY-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16(25)14-23-15-22(26)24-12-11-17-7-3-5-9-19(17)20(24)13-18-8-4-6-10-21(18)27-2/h3-10,16,20,23,25H,11-15H2,1-2H3/t16-,20?/m1/s1.
What are the key properties of 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 368.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 59396549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).