1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid

C23H16N6O3 — CID 167509524

IUPAC1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1cc2c(=O)c(C(=O)O)cn(-c3ccc(N)nc3)c2cc1N1Cc2cccnc2C1
InChIInChI=1S/C23H16N6O3/c24-8-14-6-16-20(7-19(14)28-10-13-2-1-5-26-18(13)12-28)29(11-17(22(16)30)23(31)32)15-3-4-21(25)27-9-15/h1-7,9,11H,10,12H2,(H2,25,27)(H,31,32)
InChIKeyXGKOEGDBAHRZMN-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.45
Rot. Bonds3

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

1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 167509524) has the molecular formula C23H16N6O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID167509524
Molecular FormulaC23H16N6O3
Molecular Weight424.42 g/mol
Exact Mass424.13
IUPAC Name1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1cc2c(=O)c(C(=O)O)cn(-c3ccc(N)nc3)c2cc1N1Cc2cccnc2C1
InChIInChI=1S/C23H16N6O3/c24-8-14-6-16-20(7-19(14)28-10-13-2-1-5-26-18(13)12-28)29(11-17(22(16)30)23(31)32)15-3-4-21(25)27-9-15/h1-7,9,11H,10,12H2,(H2,25,27)(H,31,32)
InChIKeyXGKOEGDBAHRZMN-UHFFFAOYSA-N
XLogP2.45
TPSA138.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid (CID 167509524) is 1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid is N#Cc1cc2c(=O)c(C(=O)O)cn(-c3ccc(N)nc3)c2cc1N1Cc2cccnc2C1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XGKOEGDBAHRZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O3/c24-8-14-6-16-20(7-19(14)28-10-13-2-1-5-26-18(13)12-28)29(11-17(22(16)30)23(31)32)15-3-4-21(25)27-9-15/h1-7,9,11H,10,12H2,(H2,25,27)(H,31,32).
What are the key properties of 1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid?
1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 424.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-6-cyano-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 167509524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).