[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone

C22H24N4O3 — CID 110121526

IUPAC[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
SMILESCCn1cc(-c2cc(C(=O)N3C[C@@H]4CC[C@H](Oc5ccccc5)[C@@H]4C3)on2)cn1
InChIInChI=1S/C22H24N4O3/c1-2-26-13-16(11-23-26)19-10-21(29-24-19)22(27)25-12-15-8-9-20(18(15)14-25)28-17-6-4-3-5-7-17/h3-7,10-11,13,15,18,20H,2,8-9,12,14H2,1H3/t15-,18+,20-/m0/s1
InChIKeyIYRFJBFAWDYGGQ-CVAIRZPRSA-N
MW392.46 g/mol
LogP3.49
Rot. Bonds5

About [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone

[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone (PubChem CID 110121526) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
PubChem CID110121526
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
SMILESCCn1cc(-c2cc(C(=O)N3C[C@@H]4CC[C@H](Oc5ccccc5)[C@@H]4C3)on2)cn1
InChIInChI=1S/C22H24N4O3/c1-2-26-13-16(11-23-26)19-10-21(29-24-19)22(27)25-12-15-8-9-20(18(15)14-25)28-17-6-4-3-5-7-17/h3-7,10-11,13,15,18,20H,2,8-9,12,14H2,1H3/t15-,18+,20-/m0/s1
InChIKeyIYRFJBFAWDYGGQ-CVAIRZPRSA-N
XLogP3.49
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone (CID 110121526) is [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone is CCn1cc(-c2cc(C(=O)N3C[C@@H]4CC[C@H](Oc5ccccc5)[C@@H]4C3)on2)cn1.
What is the InChIKey of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
The InChIKey is IYRFJBFAWDYGGQ-CVAIRZPRSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-2-26-13-16(11-23-26)19-10-21(29-24-19)22(27)25-12-15-8-9-20(18(15)14-25)28-17-6-4-3-5-7-17/h3-7,10-11,13,15,18,20H,2,8-9,12,14H2,1H3/t15-,18+,20-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone has a molecular weight of 392.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 110121526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).