1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione

C23H29N4O2+ — CID 7341459

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCc2ccccc2C1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C23H28N4O2/c28-22(26-16-14-25(15-17-26)21-8-3-4-12-24-21)9-5-10-23(29)27-13-11-19-6-1-2-7-20(19)18-27/h1-4,6-8,12H,5,9-11,13-18H2/p+1
InChIKeyHQEAFBGYUOAUDV-UHFFFAOYSA-O
MW393.51 g/mol
LogP1.90
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione

1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione (PubChem CID 7341459) has the molecular formula C23H29N4O2+ and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
PubChem CID7341459
Molecular FormulaC23H29N4O2+
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCc2ccccc2C1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C23H28N4O2/c28-22(26-16-14-25(15-17-26)21-8-3-4-12-24-21)9-5-10-23(29)27-13-11-19-6-1-2-7-20(19)18-27/h1-4,6-8,12H,5,9-11,13-18H2/p+1
InChIKeyHQEAFBGYUOAUDV-UHFFFAOYSA-O
XLogP1.90
TPSA58.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione with MolForge

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Related Compounds

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
CID 3982950
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
CID 8851941
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 9111348

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione (CID 7341459) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCc2ccccc2C1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione?
The InChIKey is HQEAFBGYUOAUDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O2/c28-22(26-16-14-25(15-17-26)21-8-3-4-12-24-21)9-5-10-23(29)27-13-11-19-6-1-2-7-20(19)18-27/h1-4,6-8,12H,5,9-11,13-18H2/p+1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione has a molecular weight of 393.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 7341459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).