methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C27H32N2O5 — CID 24892545

IUPACmethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C27H32N2O5/c1-6-29-24(30)21-22(25(29)31)27(15-16(2)3,26(32)34-5)28-23(21)19-9-7-17(8-10-19)18-11-13-20(33-4)14-12-18/h7-14,16,21-23,28H,6,15H2,1-5H3/t21-,22-,23-,27-/m1/s1
InChIKeyCJNQTWVYZFGCOV-DVAKJLRASA-N
MW464.56 g/mol
LogP3.59
Rot. Bonds7

About methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 24892545) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID24892545
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C27H32N2O5/c1-6-29-24(30)21-22(25(29)31)27(15-16(2)3,26(32)34-5)28-23(21)19-9-7-17(8-10-19)18-11-13-20(33-4)14-12-18/h7-14,16,21-23,28H,6,15H2,1-5H3/t21-,22-,23-,27-/m1/s1
InChIKeyCJNQTWVYZFGCOV-DVAKJLRASA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 24892545) is methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is CJNQTWVYZFGCOV-DVAKJLRASA-N. The full InChI is InChI=1S/C27H32N2O5/c1-6-29-24(30)21-22(25(29)31)27(15-16(2)3,26(32)34-5)28-23(21)19-9-7-17(8-10-19)18-11-13-20(33-4)14-12-18/h7-14,16,21-23,28H,6,15H2,1-5H3/t21-,22-,23-,27-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 24892545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).