1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid

C₂₄H₂₃ClN₄O₄ — CID 167509452

About 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid

1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 167509452) has the molecular formula C₂₄H₂₃ClN₄O₄ and a molecular weight of 466.93 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 167509452
• Molecular Formula: C₂₄H₂₃ClN₄O₄
• Molecular Weight: 466.93 g/mol
• Exact Mass: 466.14
• IUPAC Name: 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(=O)N1CCC(n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4Cc5cccnc5C4)cc32)CC1
• InChI: InChI=1S/C24H23ClN4O4/c1-14(30)27-7-4-16(5-8-27)29-12-18(24(32)33)23(31)17-9-19(25)22(10-21(17)29)28-11-15-3-2-6-26-20(15)13-28/h2-3,6,9-10,12,16H,4-5,7-8,11,13H2,1H3,(H,32,33)
• InChIKey: POXHBTGXBGVUJF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.93
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid (CID 167509452) is 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid is CC(=O)N1CCC(n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4Cc5cccnc5C4)cc32)CC1.

What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is POXHBTGXBGVUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-14(30)27-7-4-16(5-8-27)29-12-18(24(32)33)23(31)17-9-19(25)22(10-21(17)29)28-11-15-3-2-6-26-20(15)13-28/h2-3,6,9-10,12,16H,4-5,7-8,11,13H2,1H3,(H,32,33).

What are the key properties of 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?

1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 466.93 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 167509452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167509452 — identifiers, structure, computed properties (public domain)

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