2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione

C24H26N4O5 — CID 108545927

IUPAC2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccncc4)CC3)cc2C1=O
InChIInChI=1S/C24H26N4O5/c1-33-15-3-12-28-23(31)19-5-4-18(16-20(19)24(28)32)22(30)27-11-2-10-26(13-14-27)21(29)17-6-8-25-9-7-17/h4-9,16H,2-3,10-15H2,1H3
InChIKeyCXMGEDTZEPSLTO-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.70
Rot. Bonds6

About 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione

2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (PubChem CID 108545927) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
PubChem CID108545927
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccncc4)CC3)cc2C1=O
InChIInChI=1S/C24H26N4O5/c1-33-15-3-12-28-23(31)19-5-4-18(16-20(19)24(28)32)22(30)27-11-2-10-26(13-14-27)21(29)17-6-8-25-9-7-17/h4-9,16H,2-3,10-15H2,1H3
InChIKeyCXMGEDTZEPSLTO-UHFFFAOYSA-N
XLogP1.70
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9226443
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108544708
5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
5-[4-(2-chloropropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568354
2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545802
2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108535074
2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 108763941
2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
CID 108564596
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674176
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]pyrrolidine-1-carboxamide
CID 108873670

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (CID 108545927) is 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is COCCCN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccncc4)CC3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The InChIKey is CXMGEDTZEPSLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-33-15-3-12-28-23(31)19-5-4-18(16-20(19)24(28)32)22(30)27-11-2-10-26(13-14-27)21(29)17-6-8-25-9-7-17/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione has a molecular weight of 450.50 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108545927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).