1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C23H26N6O2 — CID 121372776

About 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372776) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121372776
• Molecular Formula: C23H26N6O2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.21
• IUPAC Name: 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn[nH]c5)ccc43)nn2C2COC2)C1
• InChI: InChI=1S/C23H26N6O2/c1-15(30)27-8-6-22-20(12-27)23(26-29(22)19-13-31-14-19)28-7-2-3-17-9-16(4-5-21(17)28)18-10-24-25-11-18/h4-5,9-11,19H,2-3,6-8,12-14H2,1H3,(H,24,25)
• InChIKey: DCQJLLVXHVRDJO-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372776) is 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn[nH]c5)ccc43)nn2C2COC2)C1.

What is the InChIKey of 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is DCQJLLVXHVRDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15(30)27-8-6-22-20(12-27)23(26-29(22)19-13-31-14-19)28-7-2-3-17-9-16(4-5-21(17)28)18-10-24-25-11-18/h4-5,9-11,19H,2-3,6-8,12-14H2,1H3,(H,24,25).

What are the key properties of 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 418.50 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(oxetan-3-yl)-3-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).