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

C25H24N2O5 — CID 101112462

IUPAC(3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@H](OC)[C@@H]2[C@H]2C=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1
InChIInChI=1S/C25H24N2O5/c1-31-17-13-11-16(12-14-17)26-21(22(32-2)25(26)30)18-9-6-10-19-20(18)24(29)27(23(19)28)15-7-4-3-5-8-15/h3-9,11-14,18-22H,10H2,1-2H3/t18-,19-,20+,21-,22+/m0/s1
InChIKeyBTFDILCFRQPBQS-BIRZXAFVSA-N
MW432.48 g/mol
LogP2.81
Rot. Bonds5

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

(3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 101112462) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID101112462
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@H](OC)[C@@H]2[C@H]2C=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1
InChIInChI=1S/C25H24N2O5/c1-31-17-13-11-16(12-14-17)26-21(22(32-2)25(26)30)18-9-6-10-19-20(18)24(29)27(23(19)28)15-7-4-3-5-8-15/h3-9,11-14,18-22H,10H2,1-2H3/t18-,19-,20+,21-,22+/m0/s1
InChIKeyBTFDILCFRQPBQS-BIRZXAFVSA-N
XLogP2.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 92538748
(3aR,4S,7aR)-4-methoxy-2-phenyl-3-sulfanylidene-3a,4,7,7a-tetrahydroisoindol-1-one
CID 15330459
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11452428
(3aR,4R,7aR)-4-methyl-2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893194
(3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11903399
(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(1R,2R,3S,7S,11R,12R,16S)-5,14-bis(4-methoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 99734377
(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6552598
N-[(3aS,4S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-2-(3-methylphenoxy)acetamide
CID 92816832

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 101112462) is (3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(N2C(=O)[C@H](OC)[C@@H]2[C@H]2C=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1.
What is the InChIKey of (3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BTFDILCFRQPBQS-BIRZXAFVSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-31-17-13-11-16(12-14-17)26-21(22(32-2)25(26)30)18-9-6-10-19-20(18)24(29)27(23(19)28)15-7-4-3-5-8-15/h3-9,11-14,18-22H,10H2,1-2H3/t18-,19-,20+,21-,22+/m0/s1.
What are the key properties of (3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 432.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 101112462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).