1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C93H106N23O8S2+ — CID 160883221

About 1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 160883221) has the molecular formula C93H106N23O8S2+ and a molecular weight of 1738.16 g/mol. Its IUPAC name is 1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-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-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 160883221
• Molecular Formula: C93H106N23O8S2+
• Molecular Weight: 1738.16 g/mol
• Exact Mass: 1736.80
• IUPAC Name: 1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-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(C)cn5)ccc43)[nH][n+]2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cncs5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5nccs5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ncn(C)n5)ccc43)nn2C2COC2)C1
• InChI: InChI=1S/C24H28N6O2.C23H27N7O2.2C23H25N5O2S/c1-16(31)28-9-7-23-20(11-28)24(26-30(23)19-13-32-14-19)29-8-3-4-18-10-17(5-6-22(18)29)21-12-27(2)15-25-21;1-15(31)28-9-7-21-19(11-28)23(26-30(21)18-12-32-13-18)29-8-3-4-16-10-17(5-6-20(16)29)22-24-14-27(2)25-22;1-15(29)26-9-6-21-19(12-26)22(25-28(21)18-13-30-14-18)27-8-2-3-16-11-17(4-5-20(16)27)23-24-7-10-31-23;1-15(29)26-8-6-21-19(11-26)23(25-28(21)18-12-30-13-18)27-7-2-3-16-9-17(4-5-20(16)27)22-10-24-14-31-22/h5-6,10,12,15,19H,3-4,7-9,11,13-14H2,1-2H3;5-6,10,14,18H,3-4,7-9,11-13H2,1-2H3;4-5,7,10-11,18H,2-3,6,8-9,12-14H2,1H3;4-5,9-10,14,18H,2-3,6-8,11-13H2,1H3/p+1
• InChIKey: UYICWZONMBGSNP-UHFFFAOYSA-O
• XLogP: 11.64
• TPSA: 278.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.16
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-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-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 160883221) is 1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-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-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-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-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-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(C)cn5)ccc43)[nH][n+]2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cncs5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5nccs5)ccc43)nn2C2COC2)C1.CC(=O)N1CCc2c(c(N3CCCc4cc(-c5ncn(C)n5)ccc43)nn2C2COC2)C1.

What is the InChIKey of 1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is UYICWZONMBGSNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N6O2.C23H27N7O2.2C23H25N5O2S/c1-16(31)28-9-7-23-20(11-28)24(26-30(23)19-13-32-14-19)29-8-3-4-18-10-17(5-6-22(18)29)21-12-27(2)15-25-21;1-15(31)28-9-7-21-19(11-28)23(26-30(21)18-12-32-13-18)29-8-3-4-16-10-17(5-6-20(16)29)22-24-14-27(2)25-22;1-15(29)26-9-6-21-19(12-26)22(25-28(21)18-13-30-14-18)27-8-2-3-16-11-17(4-5-20(16)27)23-24-7-10-31-23;1-15(29)26-8-6-21-19(11-26)23(25-28(21)18-12-30-13-18)27-7-2-3-16-9-17(4-5-20(16)27)22-10-24-14-31-22/h5-6,10,12,15,19H,3-4,7-9,11,13-14H2,1-2H3;5-6,10,14,18H,3-4,7-9,11-13H2,1-2H3;4-5,7,10-11,18H,2-3,6,8-9,12-14H2,1H3;4-5,9-10,14,18H,2-3,6-8,11-13H2,1H3/p+1.

What are the key properties of 1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-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 1738.16 g/mol, XLogP of 11.64, 12 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;1-[3-[6-(1-methyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-(oxetan-3-yl)-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-5-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 160883221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).