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

C22H25N3O2 — CID 96574547

IUPAC4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one
SMILESC[C@H](C(=O)N1CCN(c2ccccc2)C(=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25N3O2/c1-17(23-12-11-18-7-5-6-8-19(18)15-23)22(27)24-13-14-25(21(26)16-24)20-9-3-2-4-10-20/h2-10,17H,11-16H2,1H3/t17-/m1/s1
InChIKeyHOHBWJCROFXTJW-QGZVFWFLSA-N
MW363.46 g/mol
LogP2.31
Rot. Bonds3

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

4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one (PubChem CID 96574547) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one
PubChem CID96574547
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one
SMILESC[C@H](C(=O)N1CCN(c2ccccc2)C(=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25N3O2/c1-17(23-12-11-18-7-5-6-8-19(18)15-23)22(27)24-13-14-25(21(26)16-24)20-9-3-2-4-10-20/h2-10,17H,11-16H2,1H3/t17-/m1/s1
InChIKeyHOHBWJCROFXTJW-QGZVFWFLSA-N
XLogP2.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119929241
4-(2-ethylbutanoyl)-1-phenylpiperazin-2-one
CID 70710183
4-[2-(azepan-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
CID 70776563
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561228
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
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321
N-[4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide
CID 78087226
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 47020354
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119485182

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one?
The IUPAC name of 4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one (CID 96574547) is 4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one.
What is the SMILES notation for 4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one?
The canonical SMILES for 4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one is C[C@H](C(=O)N1CCN(c2ccccc2)C(=O)C1)N1CCc2ccccc2C1.
What is the InChIKey of 4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one?
The InChIKey is HOHBWJCROFXTJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-17(23-12-11-18-7-5-6-8-19(18)15-23)22(27)24-13-14-25(21(26)16-24)20-9-3-2-4-10-20/h2-10,17H,11-16H2,1H3/t17-/m1/s1.
What are the key properties of 4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one?
4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one has a molecular weight of 363.46 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-1-phenylpiperazin-2-one is sourced from PubChem (CID 96574547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).