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

C26H24N2O4 — CID 1384659

IUPAC(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2C)cc1
InChIInChI=1S/C26H24N2O4/c1-16-7-6-9-19(15-16)27-25(29)22-23(18-11-13-20(31-3)14-12-18)28(32-24(22)26(27)30)21-10-5-4-8-17(21)2/h4-15,22-24H,1-3H3/t22-,23-,24+/m1/s1
InChIKeyDDTYIZYWMBBEOU-SMIHKQSGSA-N
MW428.49 g/mol
LogP4.36
Rot. Bonds4

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

(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1384659) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID1384659
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2C)cc1
InChIInChI=1S/C26H24N2O4/c1-16-7-6-9-19(15-16)27-25(29)22-23(18-11-13-20(31-3)14-12-18)28(32-24(22)26(27)30)21-10-5-4-8-17(21)2/h4-15,22-24H,1-3H3/t22-,23-,24+/m1/s1
InChIKeyDDTYIZYWMBBEOU-SMIHKQSGSA-N
XLogP4.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6551816
(3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711643
(3S,3aR,6aR)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6973211
(3R,3aS,6aS)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11887682
(3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51492075
3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3312508
(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100879495
(3S,3aR,6aR)-5-(3-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98348982
2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23824387
(3S,3aR,6aS)-3,5-bis(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1043935
(3S,3aR,6aR)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774824
(3S,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51409192

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1384659) is (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2C)cc1.
What is the InChIKey of (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is DDTYIZYWMBBEOU-SMIHKQSGSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-16-7-6-9-19(15-16)27-25(29)22-23(18-11-13-20(31-3)14-12-18)28(32-24(22)26(27)30)21-10-5-4-8-17(21)2/h4-15,22-24H,1-3H3/t22-,23-,24+/m1/s1.
What are the key properties of (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 428.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1384659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).