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

IUPAC1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)N1CCC(n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4Cc5cccnc5C4)cc32)CC1
InChIInChI=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)
InChIKeyPOXHBTGXBGVUJF-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.45
Rot. Bonds3

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 Name1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID167509452
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name1-(1-acetylpiperidin-4-yl)-6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)N1CCC(n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4Cc5cccnc5C4)cc32)CC1
InChIInChI=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)
InChIKeyPOXHBTGXBGVUJF-UHFFFAOYSA-N
XLogP3.45
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 167509405
6-chloro-1-cyclopropyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13337925
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
CID 167509583
7-chloro-1-cyclopropyl-4-oxo-6-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride
CID 131667367
7-amino-6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 70462339
1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
CID 167509524
6-chloro-7-(1,3-dihydroisoindol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 167509393
7-[3-[3-(aminomethyl)-2-pyridinyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15288443
bis(1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid);hydrochloride
CID 157092827
7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 171348772

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).