(3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H23N3O2 — CID 104963214

IUPAC(3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CCCN1CCNCC1
InChIInChI=1S/C15H23N3O2/c19-14-12-4-1-2-5-13(12)15(20)18(14)9-3-8-17-10-6-16-7-11-17/h1-2,12-13,16H,3-11H2/t12-,13+
InChIKeyNCVFQVJHEYCTJL-BETUJISGSA-N
MW277.37 g/mol
LogP0.23
Rot. Bonds4

About (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 104963214) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID104963214
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CCCN1CCNCC1
InChIInChI=1S/C15H23N3O2/c19-14-12-4-1-2-5-13(12)15(20)18(14)9-3-8-17-10-6-16-7-11-17/h1-2,12-13,16H,3-11H2/t12-,13+
InChIKeyNCVFQVJHEYCTJL-BETUJISGSA-N
XLogP0.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 61349607
2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62269860
2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11710431
2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10178411
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
CID 3435846
2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10135564
5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 45127943
2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10390763
(1R,2S,6R,7R)-4-(2-piperazin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375679
2-(pyrrolidin-3-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 80563899

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 104963214) is (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCCN1CCNCC1.
What is the InChIKey of (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NCVFQVJHEYCTJL-BETUJISGSA-N. The full InChI is InChI=1S/C15H23N3O2/c19-14-12-4-1-2-5-13(12)15(20)18(14)9-3-8-17-10-6-16-7-11-17/h1-2,12-13,16H,3-11H2/t12-,13+.
What are the key properties of (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 277.37 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 104963214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).