(2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C25H31ClN4O5 — CID 90468014

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CC2CN(Cc3ccc(Cl)cc3N3CCOC4CCCC43)CC2C1
InChIInChI=1S/C25H31ClN4O5/c26-19-5-4-16(21(10-19)29-8-9-34-22-3-1-2-20(22)29)11-27-12-17-14-28(15-18(17)13-27)25(33)35-30-23(31)6-7-24(30)32/h4-5,10,17-18,20,22H,1-3,6-9,11-15H2
InChIKeyDPHAFPXTGZGLRH-UHFFFAOYSA-N
MW503.00 g/mol
LogP2.66
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 90468014) has the molecular formula C25H31ClN4O5 and a molecular weight of 503.00 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID90468014
Molecular FormulaC25H31ClN4O5
Molecular Weight503.00 g/mol
Exact Mass502.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CC2CN(Cc3ccc(Cl)cc3N3CCOC4CCCC43)CC2C1
InChIInChI=1S/C25H31ClN4O5/c26-19-5-4-16(21(10-19)29-8-9-34-22-3-1-2-20(22)29)11-27-12-17-14-28(15-18(17)13-27)25(33)35-30-23(31)6-7-24(30)32/h4-5,10,17-18,20,22H,1-3,6-9,11-15H2
InChIKeyDPHAFPXTGZGLRH-UHFFFAOYSA-N
XLogP2.66
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 90468014) is (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(ON1C(=O)CCC1=O)N1CC2CN(Cc3ccc(Cl)cc3N3CCOC4CCCC43)CC2C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is DPHAFPXTGZGLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O5/c26-19-5-4-16(21(10-19)29-8-9-34-22-3-1-2-20(22)29)11-27-12-17-14-28(15-18(17)13-27)25(33)35-30-23(31)6-7-24(30)32/h4-5,10,17-18,20,22H,1-3,6-9,11-15H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 503.00 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90468014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).