(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione

C27H26N2O5 — CID 10389432

IUPAC(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]3[C@@H]2[C@H](C)C(=O)N3c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-17-23-24(29(26(17)30)19-11-15-21(33-3)16-12-19)25(34-22-7-5-4-6-8-22)27(31)28(23)18-9-13-20(32-2)14-10-18/h4-17,23-25H,1-3H3/t17-,23-,24+,25-/m0/s1
InChIKeyUCJAUDBRIWPODY-FHTWRSQISA-N
MW458.51 g/mol
LogP3.92
Rot. Bonds6

About (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione

(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione (PubChem CID 10389432) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione.

Molecular Properties

Compound Name(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
PubChem CID10389432
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]3[C@@H]2[C@H](C)C(=O)N3c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-17-23-24(29(26(17)30)19-11-15-21(33-3)16-12-19)25(34-22-7-5-4-6-8-22)27(31)28(23)18-9-13-20(32-2)14-10-18/h4-17,23-25H,1-3H3/t17-,23-,24+,25-/m0/s1
InChIKeyUCJAUDBRIWPODY-FHTWRSQISA-N
XLogP3.92
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione with MolForge

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Related Compounds

1-[(2R,3S)-1-(4-methoxyphenyl)-2-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-4-oxoazetidin-3-yl]pyrrole-2,5-dione
CID 10347209
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 135013406
(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 139089949
(3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one
CID 11523958
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 127025522
N-tert-butyl-2-hydroxy-2-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]acetamide
CID 102220426
(3R,4S)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273363
(3S,4R)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273364
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15866249
(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one
CID 10059704

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione?
The IUPAC name of (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione (CID 10389432) is (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione.
What is the SMILES notation for (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione?
The canonical SMILES for (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione is COc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]3[C@@H]2[C@H](C)C(=O)N3c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione?
The InChIKey is UCJAUDBRIWPODY-FHTWRSQISA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17-23-24(29(26(17)30)19-11-15-21(33-3)16-12-19)25(34-22-7-5-4-6-8-22)27(31)28(23)18-9-13-20(32-2)14-10-18/h4-17,23-25H,1-3H3/t17-,23-,24+,25-/m0/s1.
What are the key properties of (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione?
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione has a molecular weight of 458.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione is sourced from PubChem (CID 10389432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).