2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H27N3O3 — CID 86853700

IUPAC2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C18H27N3O3/c22-16(20-11-9-19(10-12-20)13-5-6-13)7-8-21-17(23)14-3-1-2-4-15(14)18(21)24/h13-15H,1-12H2
InChIKeyOWUFKIHXIPYSTQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.86
Rot. Bonds4

About 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 86853700) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID86853700
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C18H27N3O3/c22-16(20-11-9-19(10-12-20)13-5-6-13)7-8-21-17(23)14-3-1-2-4-15(14)18(21)24/h13-15H,1-12H2
InChIKeyOWUFKIHXIPYSTQ-UHFFFAOYSA-N
XLogP0.86
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 128926960
2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 78771091
(3aS,7aS)-2-[3-oxo-3-(4-pyrrol-1-ylpiperidin-1-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98470362
2-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4803502
(3aS,7aS)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 8713466
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7974830
2-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51279435
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4875402
(3aS,7aS)-2-[3-[4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98262004
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
(3aS,7aR)-2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7923175

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 86853700) is 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCN(C2CC2)CC1.
What is the InChIKey of 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OWUFKIHXIPYSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c22-16(20-11-9-19(10-12-20)13-5-6-13)7-8-21-17(23)14-3-1-2-4-15(14)18(21)24/h13-15H,1-12H2.
What are the key properties of 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 333.43 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 86853700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).