2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione

C25H25N5O4 — CID 108763941

IUPAC2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCN(c4cnc5ccccc5n4)CC3)cc2C1=O
InChIInChI=1S/C25H25N5O4/c1-34-14-4-9-30-24(32)18-8-7-17(15-19(18)25(30)33)23(31)29-12-10-28(11-13-29)22-16-26-20-5-2-3-6-21(20)27-22/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyYGYLIQDDLLTVID-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.22
Rot. Bonds6

About 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione

2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione (PubChem CID 108763941) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
PubChem CID108763941
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCN(c4cnc5ccccc5n4)CC3)cc2C1=O
InChIInChI=1S/C25H25N5O4/c1-34-14-4-9-30-24(32)18-8-7-17(15-19(18)25(30)33)23(31)29-12-10-28(11-13-29)22-16-26-20-5-2-3-6-21(20)27-22/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyYGYLIQDDLLTVID-UHFFFAOYSA-N
XLogP2.22
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545927
5-[4-(2-chloropropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568354
5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 39966505
(3,4-dimethylphenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741382
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108544708
2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108535074
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674176
2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9226443
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-2-methylbenzamide
CID 55688991
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione (CID 108763941) is 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione is COCCCN1C(=O)c2ccc(C(=O)N3CCN(c4cnc5ccccc5n4)CC3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The InChIKey is YGYLIQDDLLTVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-34-14-4-9-30-24(32)18-8-7-17(15-19(18)25(30)33)23(31)29-12-10-28(11-13-29)22-16-26-20-5-2-3-6-21(20)27-22/h2-3,5-8,15-16H,4,9-14H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione has a molecular weight of 459.51 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 108763941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).