5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H28ClN3O2 — CID 45127943

IUPAC5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1CCN(CCCN2C(=O)C3CC=C(Cl)CC3C2=O)CC1
InChIInChI=1S/C18H28ClN3O2/c1-2-6-20-9-11-21(12-10-20)7-3-8-22-17(23)15-5-4-14(19)13-16(15)18(22)24/h4,15-16H,2-3,5-13H2,1H3
InChIKeyMURHACRHKGGHOW-UHFFFAOYSA-N
MW353.89 g/mol
LogP1.92
Rot. Bonds6

About 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 45127943) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID45127943
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1CCN(CCCN2C(=O)C3CC=C(Cl)CC3C2=O)CC1
InChIInChI=1S/C18H28ClN3O2/c1-2-6-20-9-11-21(12-10-20)7-3-8-22-17(23)15-5-4-14(19)13-16(15)18(22)24/h4,15-16H,2-3,5-13H2,1H3
InChIKeyMURHACRHKGGHOW-UHFFFAOYSA-N
XLogP1.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 45127943) is 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCN1CCN(CCCN2C(=O)C3CC=C(Cl)CC3C2=O)CC1.
What is the InChIKey of 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MURHACRHKGGHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-2-6-20-9-11-21(12-10-20)7-3-8-22-17(23)15-5-4-14(19)13-16(15)18(22)24/h4,15-16H,2-3,5-13H2,1H3.
What are the key properties of 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 353.89 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 45127943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).