2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide

C23H30N4O5 — CID 55372681

IUPAC2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1
InChIInChI=1S/C23H30N4O5/c1-2-7-24-20(28)15-25-8-10-26(11-9-25)21(29)16-5-6-18-19(13-16)23(31)27(22(18)30)14-17-4-3-12-32-17/h5-6,13,17H,2-4,7-12,14-15H2,1H3,(H,24,28)
InChIKeyLWRNNWZOPSCQFS-UHFFFAOYSA-N
MW442.52 g/mol
LogP0.75
Rot. Bonds7

About 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide

2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 55372681) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
PubChem CID55372681
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1
InChIInChI=1S/C23H30N4O5/c1-2-7-24-20(28)15-25-8-10-26(11-9-25)21(29)16-5-6-18-19(13-16)23(31)27(22(18)30)14-17-4-3-12-32-17/h5-6,13,17H,2-4,7-12,14-15H2,1H3,(H,24,28)
InChIKeyLWRNNWZOPSCQFS-UHFFFAOYSA-N
XLogP0.75
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 119645239
5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 119517781
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
5-(3-aminopiperidine-1-carbonyl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 119378309
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
CID 55848097
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-[3-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 55544186
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
2-(oxolan-2-ylmethyl)-5-(2-phenylpyrrolidine-1-carbonyl)isoindole-1,3-dione
CID 55495913
2-[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]-N-propylacetamide;hydrochloride
CID 17420279
2-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]-N-propylacetamide
CID 134014588

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide (CID 55372681) is 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1.
What is the InChIKey of 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is LWRNNWZOPSCQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-2-7-24-20(28)15-25-8-10-26(11-9-25)21(29)16-5-6-18-19(13-16)23(31)27(22(18)30)14-17-4-3-12-32-17/h5-6,13,17H,2-4,7-12,14-15H2,1H3,(H,24,28).
What are the key properties of 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 442.52 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 55372681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).