(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C21H26N4O — CID 8596893

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N4O/c1-17(21(26)25-11-9-18-6-2-3-7-19(18)16-25)23-12-14-24(15-13-23)20-8-4-5-10-22-20/h2-8,10,17H,9,11-16H2,1H3/t17-/m1/s1
InChIKeyIVCOCXKSFJCWLR-QGZVFWFLSA-N
MW350.47 g/mol
LogP2.18
Rot. Bonds3

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 8596893) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID8596893
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N4O/c1-17(21(26)25-11-9-18-6-2-3-7-19(18)16-25)23-12-14-24(15-13-23)20-8-4-5-10-22-20/h2-8,10,17H,9,11-16H2,1H3/t17-/m1/s1
InChIKeyIVCOCXKSFJCWLR-QGZVFWFLSA-N
XLogP2.18
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 4883425
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 112808893
1-[(2S)-2-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]imidazolidin-2-one
CID 8619055
N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47048730
2-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 757446
(2R)-N-(2,6-difluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9459314
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 8686697
(2S)-N-cyclohexyl-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 94661500
3-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol
CID 78976730
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219158
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methylpropan-1-one
CID 64591291
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 75496190

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 8596893) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is C[C@H](C(=O)N1CCc2ccccc2C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is IVCOCXKSFJCWLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O/c1-17(21(26)25-11-9-18-6-2-3-7-19(18)16-25)23-12-14-24(15-13-23)20-8-4-5-10-22-20/h2-8,10,17H,9,11-16H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 350.47 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 8596893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).