(3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H26N4O5 — CID 56753245

IUPAC(3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCc1ocnc1C(=O)N1C[C@H]2OC(=O)N(CCCN3CCOCC3)[C@H]2C1
InChIInChI=1S/C18H26N4O5/c1-2-14-16(19-12-26-14)17(23)21-10-13-15(11-21)27-18(24)22(13)5-3-4-20-6-8-25-9-7-20/h12-13,15H,2-11H2,1H3/t13-,15+/m0/s1
InChIKeyDLXNTKHUZBKJFZ-DZGCQCFKSA-N
MW378.43 g/mol
LogP0.60
Rot. Bonds6

About (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56753245) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56753245
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCc1ocnc1C(=O)N1C[C@H]2OC(=O)N(CCCN3CCOCC3)[C@H]2C1
InChIInChI=1S/C18H26N4O5/c1-2-14-16(19-12-26-14)17(23)21-10-13-15(11-21)27-18(24)22(13)5-3-4-20-6-8-25-9-7-20/h12-13,15H,2-11H2,1H3/t13-,15+/m0/s1
InChIKeyDLXNTKHUZBKJFZ-DZGCQCFKSA-N
XLogP0.60
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56753245) is (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CCc1ocnc1C(=O)N1C[C@H]2OC(=O)N(CCCN3CCOCC3)[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is DLXNTKHUZBKJFZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-2-14-16(19-12-26-14)17(23)21-10-13-15(11-21)27-18(24)22(13)5-3-4-20-6-8-25-9-7-20/h12-13,15H,2-11H2,1H3/t13-,15+/m0/s1.
What are the key properties of (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 378.43 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56753245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).