2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione

C22H27N3O6 — CID 108535074

IUPAC2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2C1=O
InChIInChI=1S/C22H27N3O6/c1-30-12-3-7-25-20(27)16-6-5-15(14-17(16)21(25)28)19(26)23-8-10-24(11-9-23)22(29)18-4-2-13-31-18/h5-6,14,18H,2-4,7-13H2,1H3
InChIKeyMITALEDHKOKTDY-UHFFFAOYSA-N
MW429.47 g/mol
LogP0.78
Rot. Bonds6

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

2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 108535074) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID108535074
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2C1=O
InChIInChI=1S/C22H27N3O6/c1-30-12-3-7-25-20(27)16-6-5-15(14-17(16)21(25)28)19(26)23-8-10-24(11-9-23)22(29)18-4-2-13-31-18/h5-6,14,18H,2-4,7-13H2,1H3
InChIKeyMITALEDHKOKTDY-UHFFFAOYSA-N
XLogP0.78
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 50.78
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

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-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
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
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
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]furan-2-carboxamide
CID 108550040
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-2-methylbenzamide
CID 55688991
2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 108763941
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9226443

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 108535074) is 2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione is COCCCN1C(=O)c2ccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)cc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is MITALEDHKOKTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-30-12-3-7-25-20(27)16-6-5-15(14-17(16)21(25)28)19(26)23-8-10-24(11-9-23)22(29)18-4-2-13-31-18/h5-6,14,18H,2-4,7-13H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 429.47 g/mol, XLogP of 0.78, 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-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108535074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).