(3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H27N3O3 — CID 2002912

IUPAC(3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN(CC)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C27H27N3O3/c1-3-28(4-2)20-17-15-19(16-18-20)24-23-25(33-30(24)22-13-9-6-10-14-22)27(32)29(26(23)31)21-11-7-5-8-12-21/h5-18,23-25H,3-4H2,1-2H3/t23-,24-,25+/m0/s1
InChIKeyFFNZMDGAQTWRCW-CCDWMCETSA-N
MW441.53 g/mol
LogP4.58
Rot. Bonds6

About (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2002912) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2002912
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name(3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCN(CC)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C27H27N3O3/c1-3-28(4-2)20-17-15-19(16-18-20)24-23-25(33-30(24)22-13-9-6-10-14-22)27(32)29(26(23)31)21-11-7-5-8-12-21/h5-18,23-25H,3-4H2,1-2H3/t23-,24-,25+/m0/s1
InChIKeyFFNZMDGAQTWRCW-CCDWMCETSA-N
XLogP4.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6aS)-3-[4-(diethylamino)phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92540151
(3S,3aS,6aR)-3-[4-(diethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100885917
(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 99735447
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404
(3S,3aS,6aR)-3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27761282
(3S,3aR,6aS)-3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2009981
3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3841330
(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42100365
(3S,3aR,6aR)-3-(4-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347606

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2002912) is (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCN(CC)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1.
What is the InChIKey of (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FFNZMDGAQTWRCW-CCDWMCETSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-28(4-2)20-17-15-19(16-18-20)24-23-25(33-30(24)22-13-9-6-10-14-22)27(32)29(26(23)31)21-11-7-5-8-12-21/h5-18,23-25H,3-4H2,1-2H3/t23-,24-,25+/m0/s1.
What are the key properties of (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 441.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-[4-(diethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2002912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).