(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C19H22N2O — CID 99704618

IUPAC(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCc2ccccc2[C@H]1Cc1ccccc1
InChIInChI=1S/C19H22N2O/c1-14(20)19(22)21-12-11-16-9-5-6-10-17(16)18(21)13-15-7-3-2-4-8-15/h2-10,14,18H,11-13,20H2,1H3/t14-,18+/m0/s1
InChIKeySURDROQTWMXIDT-KBXCAEBGSA-N
MW294.40 g/mol
LogP2.70
Rot. Bonds3

About (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 99704618) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID99704618
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCc2ccccc2[C@H]1Cc1ccccc1
InChIInChI=1S/C19H22N2O/c1-14(20)19(22)21-12-11-16-9-5-6-10-17(16)18(21)13-15-7-3-2-4-8-15/h2-10,14,18H,11-13,20H2,1H3/t14-,18+/m0/s1
InChIKeySURDROQTWMXIDT-KBXCAEBGSA-N
XLogP2.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

N-[1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]furan-3-carboxamide
CID 75469859
(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
CID 97248620
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018056
4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
CID 97248519
[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone
CID 97245302
4-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 71908886
3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 166256570
ethyl 2-[(3S)-4-[(2R)-2-aminopropanoyl]-3-benzyl-2-oxopiperazin-1-yl]acetate
CID 10760069
2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-naphthalen-1-ylethyl)acetamide
CID 22742601
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 124626452
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 124621445
N-benzyl-2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 22742744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 99704618) is (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is SURDROQTWMXIDT-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H22N2O/c1-14(20)19(22)21-12-11-16-9-5-6-10-17(16)18(21)13-15-7-3-2-4-8-15/h2-10,14,18H,11-13,20H2,1H3/t14-,18+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 294.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 99704618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).