(3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione

C23H24N2O2 — CID 11068399

IUPAC(3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione
SMILESO=C1[C@@H]2[C@@H](CN(Cc3ccccc3)C23CCCC3)C(=O)N1c1ccccc1
InChIInChI=1S/C23H24N2O2/c26-21-19-16-24(15-17-9-3-1-4-10-17)23(13-7-8-14-23)20(19)22(27)25(21)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+/m1/s1
InChIKeyYEWLSVVAWVYXBZ-UXHICEINSA-N
MW360.46 g/mol
LogP3.62
Rot. Bonds3

About (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione

(3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione (PubChem CID 11068399) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione
PubChem CID11068399
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione
SMILESO=C1[C@@H]2[C@@H](CN(Cc3ccccc3)C23CCCC3)C(=O)N1c1ccccc1
InChIInChI=1S/C23H24N2O2/c26-21-19-16-24(15-17-9-3-1-4-10-17)23(13-7-8-14-23)20(19)22(27)25(21)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+/m1/s1
InChIKeyYEWLSVVAWVYXBZ-UXHICEINSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione?
The IUPAC name of (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione (CID 11068399) is (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione is O=C1[C@@H]2[C@@H](CN(Cc3ccccc3)C23CCCC3)C(=O)N1c1ccccc1.
What is the InChIKey of (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione?
The InChIKey is YEWLSVVAWVYXBZ-UXHICEINSA-N. The full InChI is InChI=1S/C23H24N2O2/c26-21-19-16-24(15-17-9-3-1-4-10-17)23(13-7-8-14-23)20(19)22(27)25(21)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20+/m1/s1.
What are the key properties of (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione?
(3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione has a molecular weight of 360.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-benzyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,1'-cyclopentane]-4,6-dione is sourced from PubChem (CID 11068399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).