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

C16H22N2O2 — CID 111561228

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CC[C@@H](O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C16H22N2O2/c1-12(16(20)18-9-7-15(19)11-18)17-8-6-13-4-2-3-5-14(13)10-17/h2-5,12,15,19H,6-11H2,1H3/t12?,15-/m1/s1
InChIKeyQZVHTLGOJKKGGB-WPZCJLIBSA-N
MW274.36 g/mol
LogP1.03
Rot. Bonds2

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 111561228) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID111561228
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CC[C@@H](O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C16H22N2O2/c1-12(16(20)18-9-7-15(19)11-18)17-8-6-13-4-2-3-5-14(13)10-17/h2-5,12,15,19H,6-11H2,1H3/t12?,15-/m1/s1
InChIKeyQZVHTLGOJKKGGB-WPZCJLIBSA-N
XLogP1.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119485182
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119929241
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119623462
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 97125171
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 56821119
(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 95589740
4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one
CID 96574547
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 111561228) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is CC(C(=O)N1CC[C@@H](O)C1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is QZVHTLGOJKKGGB-WPZCJLIBSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(16(20)18-9-7-15(19)11-18)17-8-6-13-4-2-3-5-14(13)10-17/h2-5,12,15,19H,6-11H2,1H3/t12?,15-/m1/s1.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 274.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 111561228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).