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

C24H21N5O4 — CID 167509583

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(=O)c(C(=O)O)cn(-c3cnc(N)cc3C)c2cc1N1Cc2cccnc2C1
InChIInChI=1S/C24H21N5O4/c1-13-6-22(25)27-9-20(13)29-11-16(24(31)32)23(30)15-7-21(33-2)19(8-18(15)29)28-10-14-4-3-5-26-17(14)12-28/h3-9,11H,10,12H2,1-2H3,(H2,25,27)(H,31,32)
InChIKeyXMYUQSLLQYLWID-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.90
Rot. Bonds4

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

1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 167509583) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID167509583
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(=O)c(C(=O)O)cn(-c3cnc(N)cc3C)c2cc1N1Cc2cccnc2C1
InChIInChI=1S/C24H21N5O4/c1-13-6-22(25)27-9-20(13)29-11-16(24(31)32)23(30)15-7-21(33-2)19(8-18(15)29)28-10-14-4-3-5-26-17(14)12-28/h3-9,11H,10,12H2,1-2H3,(H2,25,27)(H,31,32)
InChIKeyXMYUQSLLQYLWID-UHFFFAOYSA-N
XLogP2.90
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 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) is 1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(=O)c(C(=O)O)cn(-c3cnc(N)cc3C)c2cc1N1Cc2cccnc2C1.
What is the InChIKey of 1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XMYUQSLLQYLWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-13-6-22(25)27-9-20(13)29-11-16(24(31)32)23(30)15-7-21(33-2)19(8-18(15)29)28-10-14-4-3-5-26-17(14)12-28/h3-9,11H,10,12H2,1-2H3,(H2,25,27)(H,31,32).
What are the key properties of 1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid?
1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 443.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-4-methyl-3-pyridinyl)-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 167509583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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