(1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate

C21H36N6O4 — CID 154625986

About (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate (PubChem CID 154625986) has the molecular formula C21H36N6O4 and a molecular weight of 436.56 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
• PubChem CID: 154625986
• Molecular Formula: C21H36N6O4
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.28
• IUPAC Name: (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
• SMILES: CC1(OC(=O)N2CCC(C3NOC(N4CCC5CNN(C6COC6)C5C4)N3)CC2)CC1
• InChI: InChI=1S/C21H36N6O4/c1-21(5-6-21)30-20(28)25-7-2-14(3-8-25)18-23-19(31-24-18)26-9-4-15-10-22-27(17(15)11-26)16-12-29-13-16/h14-19,22-24H,2-13H2,1H3
• InChIKey: QMLDKZJHHAVTOX-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 90.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate (CID 154625986) is (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(C3NOC(N4CCC5CNN(C6COC6)C5C4)N3)CC2)CC1.

What is the InChIKey of (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?

The InChIKey is QMLDKZJHHAVTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O4/c1-21(5-6-21)30-20(28)25-7-2-14(3-8-25)18-23-19(31-24-18)26-9-4-15-10-22-27(17(15)11-26)16-12-29-13-16/h14-19,22-24H,2-13H2,1H3.

What are the key properties of (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?

(1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154625986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).