2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione

C23H27N4O4+ — CID 9226443

IUPAC2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccncc4)CC3)cc2C1=O
InChIInChI=1S/C23H26N4O4/c1-31-14-2-9-27-22(29)19-4-3-18(15-20(19)23(27)30)21(28)26-12-10-25(11-13-26)16-17-5-7-24-8-6-17/h3-8,15H,2,9-14,16H2,1H3/p+1
InChIKeyMSPWWZJWUMKGCY-UHFFFAOYSA-O
MW423.49 g/mol
LogP0.25
Rot. Bonds7

About 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione

2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione (PubChem CID 9226443) has the molecular formula C23H27N4O4+ and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
PubChem CID9226443
Molecular FormulaC23H27N4O4+
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccncc4)CC3)cc2C1=O
InChIInChI=1S/C23H26N4O4/c1-31-14-2-9-27-22(29)19-4-3-18(15-20(19)23(27)30)21(28)26-12-10-25(11-13-26)16-17-5-7-24-8-6-17/h3-8,15H,2,9-14,16H2,1H3/p+1
InChIKeyMSPWWZJWUMKGCY-UHFFFAOYSA-O
XLogP0.25
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545927
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
CID 172640834
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108544708
5-[4-(2-chloropropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568354
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]furan-2-carboxamide
CID 108550040
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
CID 108564596
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-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 108763941

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione (CID 9226443) is 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione is COCCCN1C(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccncc4)CC3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione?
The InChIKey is MSPWWZJWUMKGCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O4/c1-31-14-2-9-27-22(29)19-4-3-18(15-20(19)23(27)30)21(28)26-12-10-25(11-13-26)16-17-5-7-24-8-6-17/h3-8,15H,2,9-14,16H2,1H3/p+1.
What are the key properties of 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione?
2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione has a molecular weight of 423.49 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 9226443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).