(3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H25N3O2 — CID 124831906

IUPAC(3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1CCN(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H25N3O2/c1-21-11-12-22(18(13-21)15-7-3-2-4-8-15)14-23-19(24)16-9-5-6-10-17(16)20(23)25/h2-8,16-18H,9-14H2,1H3/t16-,17-,18+/m1/s1
InChIKeyQVQGGBFDKOOJPX-KURKYZTESA-N
MW339.44 g/mol
LogP1.88
Rot. Bonds3

About (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 124831906) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID124831906
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1CCN(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H25N3O2/c1-21-11-12-22(18(13-21)15-7-3-2-4-8-15)14-23-19(24)16-9-5-6-10-17(16)20(23)25/h2-8,16-18H,9-14H2,1H3/t16-,17-,18+/m1/s1
InChIKeyQVQGGBFDKOOJPX-KURKYZTESA-N
XLogP1.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 124831906) is (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1CCN(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)[C@H](c2ccccc2)C1.
What is the InChIKey of (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QVQGGBFDKOOJPX-KURKYZTESA-N. The full InChI is InChI=1S/C20H25N3O2/c1-21-11-12-22(18(13-21)15-7-3-2-4-8-15)14-23-19(24)16-9-5-6-10-17(16)20(23)25/h2-8,16-18H,9-14H2,1H3/t16-,17-,18+/m1/s1.
What are the key properties of (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 339.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[(2R)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 124831906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).