(3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H24N2O3 — CID 7472192

IUPAC(3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2CC(C)C)C1=O
InChIInChI=1S/C22H24N2O3/c1-14(2)13-18-19-20(27-24(18)16-10-5-4-6-11-16)22(26)23(21(19)25)17-12-8-7-9-15(17)3/h4-12,14,18-20H,13H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyBMHVPIICEQFDLA-SLFFLAALSA-N
MW364.45 g/mol
LogP3.72
Rot. Bonds4

About (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7472192) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7472192
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2CC(C)C)C1=O
InChIInChI=1S/C22H24N2O3/c1-14(2)13-18-19-20(27-24(18)16-10-5-4-6-11-16)22(26)23(21(19)25)17-12-8-7-9-15(17)3/h4-12,14,18-20H,13H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyBMHVPIICEQFDLA-SLFFLAALSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

(3S,3aR,6aR)-3-(2-methylpropyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98353859
(3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906959
(3R,3aR,6aS)-5-(3-chloro-2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906960
5-(4-chlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3729010
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7481344
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27829950
(3R,3aS,6aR)-3,5-bis(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2044007
5-(2,6-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3790692
(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7471833
(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441521
(3R,3aR,6aS)-3-(2-methylpropyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7493390
3-heptan-3-yl-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3473509

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7472192) is (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2CC(C)C)C1=O.
What is the InChIKey of (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is BMHVPIICEQFDLA-SLFFLAALSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14(2)13-18-19-20(27-24(18)16-10-5-4-6-11-16)22(26)23(21(19)25)17-12-8-7-9-15(17)3/h4-12,14,18-20H,13H2,1-3H3/t18-,19-,20+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 364.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-(2-methylphenyl)-3-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7472192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).