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

C18H26N4O3 — CID 56740572

IUPAC(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3ccncc3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C18H26N4O3/c23-18-22(7-1-6-20-8-10-24-11-9-20)16-13-21(14-17(16)25-18)12-15-2-4-19-5-3-15/h2-5,16-17H,1,6-14H2/t16-,17+/m0/s1
InChIKeyKPRSHLIZNBADRK-DLBZAZTESA-N
MW346.43 g/mol
LogP0.81
Rot. Bonds6

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

(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 56740572) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID56740572
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3ccncc3)C[C@@H]2N1CCCN1CCOCC1
InChIInChI=1S/C18H26N4O3/c23-18-22(7-1-6-20-8-10-24-11-9-20)16-13-21(14-17(16)25-18)12-15-2-4-19-5-3-15/h2-5,16-17H,1,6-14H2/t16-,17+/m0/s1
InChIKeyKPRSHLIZNBADRK-DLBZAZTESA-N
XLogP0.81
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-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)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 56740572) is (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(Cc3ccncc3)C[C@@H]2N1CCCN1CCOCC1.
What is the InChIKey of (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is KPRSHLIZNBADRK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26N4O3/c23-18-22(7-1-6-20-8-10-24-11-9-20)16-13-21(14-17(16)25-18)12-15-2-4-19-5-3-15/h2-5,16-17H,1,6-14H2/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 346.43 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 56740572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).