(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H30N2O3 — CID 6582908

IUPAC(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@H]1CCCCN1C(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C23H30N2O3/c1-16-9-7-8-14-24(16)23(28)20(15-17-10-3-2-4-11-17)25-21(26)18-12-5-6-13-19(18)22(25)27/h2-4,10-11,16,18-20H,5-9,12-15H2,1H3/t16-,18-,19-,20+/m0/s1
InChIKeyUGWSTAVZBJNYSZ-FRYIKTPZSA-N
MW382.50 g/mol
LogP3.17
Rot. Bonds4

About (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 6582908) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID6582908
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@H]1CCCCN1C(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C23H30N2O3/c1-16-9-7-8-14-24(16)23(28)20(15-17-10-3-2-4-11-17)25-21(26)18-12-5-6-13-19(18)22(25)27/h2-4,10-11,16,18-20H,5-9,12-15H2,1H3/t16-,18-,19-,20+/m0/s1
InChIKeyUGWSTAVZBJNYSZ-FRYIKTPZSA-N
XLogP3.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 6582908) is (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@H]1CCCCN1C(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is UGWSTAVZBJNYSZ-FRYIKTPZSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16-9-7-8-14-24(16)23(28)20(15-17-10-3-2-4-11-17)25-21(26)18-12-5-6-13-19(18)22(25)27/h2-4,10-11,16,18-20H,5-9,12-15H2,1H3/t16-,18-,19-,20+/m0/s1.
What are the key properties of (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 382.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 6582908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).