(3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C30H26N2O4 — CID 11375009

IUPAC(3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc([C@@H]2[C@@H]([C@@H]3C=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]34)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C30H26N2O4/c1-36-22-17-15-19(16-18-22)27-26(30(35)31(27)20-9-4-2-5-10-20)23-13-8-14-24-25(23)29(34)32(28(24)33)21-11-6-3-7-12-21/h2-13,15-18,23-27H,14H2,1H3/t23-,24+,25-,26-,27-/m1/s1
InChIKeyVTLBBNQYTOCFEK-UDLFFNGBSA-N
MW478.55 g/mol
LogP4.78
Rot. Bonds5

About (3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11375009) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11375009
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name(3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc([C@@H]2[C@@H]([C@@H]3C=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]34)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C30H26N2O4/c1-36-22-17-15-19(16-18-22)27-26(30(35)31(27)20-9-4-2-5-10-20)23-13-8-14-24-25(23)29(34)32(28(24)33)21-11-6-3-7-12-21/h2-13,15-18,23-27H,14H2,1H3/t23-,24+,25-,26-,27-/m1/s1
InChIKeyVTLBBNQYTOCFEK-UDLFFNGBSA-N
XLogP4.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.78
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,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11375009) is (3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc([C@@H]2[C@@H]([C@@H]3C=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]34)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of (3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VTLBBNQYTOCFEK-UDLFFNGBSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-36-22-17-15-19(16-18-22)27-26(30(35)31(27)20-9-4-2-5-10-20)23-13-8-14-24-25(23)29(34)32(28(24)33)21-11-6-3-7-12-21/h2-13,15-18,23-27H,14H2,1H3/t23-,24+,25-,26-,27-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 478.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11375009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).