2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

C23H20N4O3 — CID 2919597

IUPAC2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H20N4O3/c28-20(26-13-11-25(12-14-26)19-9-1-2-10-24-19)15-27-22(29)17-7-3-5-16-6-4-8-18(21(16)17)23(27)30/h1-10H,11-15H2
InChIKeySODSFPBUGXXJDD-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.18
Rot. Bonds3

About 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2919597) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2919597
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H20N4O3/c28-20(26-13-11-25(12-14-26)19-9-1-2-10-24-19)15-27-22(29)17-7-3-5-16-6-4-8-18(21(16)17)23(27)30/h1-10H,11-15H2
InChIKeySODSFPBUGXXJDD-UHFFFAOYSA-N
XLogP2.18
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Imnopitant
CID 9808518
2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile
CID 92045137
Cinuperone
CID 133832
4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
2-Ethyl-9-methyl-13-[2-(naphthalen-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470737
2-Ethyl-5-fluoro-9-methyl-13-[2-(naphthalen-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470740
N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
CID 10448986
2-Propyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 3593803
Netupitant; palonosetron
CID 78759283
2-[2-Oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
CID 5308979
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (CID 2919597) is 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is SODSFPBUGXXJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-20(26-13-11-25(12-14-26)19-9-1-2-10-24-19)15-27-22(29)17-7-3-5-16-6-4-8-18(21(16)17)23(27)30/h1-10H,11-15H2.
What are the key properties of 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 400.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2919597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).