2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid

C20H22N4O5 — CID 129277787

IUPAC2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESCOc1ccc(OC2CCN(c3nc4c(c(C)c3C(=O)O)C(=O)NC4)CC2)cn1
InChIInChI=1S/C20H22N4O5/c1-11-16-14(10-22-19(16)25)23-18(17(11)20(26)27)24-7-5-12(6-8-24)29-13-3-4-15(28-2)21-9-13/h3-4,9,12H,5-8,10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyJBDDYWXBEPDBOQ-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.78
Rot. Bonds5

About 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid

2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 129277787) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
PubChem CID129277787
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESCOc1ccc(OC2CCN(c3nc4c(c(C)c3C(=O)O)C(=O)NC4)CC2)cn1
InChIInChI=1S/C20H22N4O5/c1-11-16-14(10-22-19(16)25)23-18(17(11)20(26)27)24-7-5-12(6-8-24)29-13-3-4-15(28-2)21-9-13/h3-4,9,12H,5-8,10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyJBDDYWXBEPDBOQ-UHFFFAOYSA-N
XLogP1.78
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid (CID 129277787) is 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid is COc1ccc(OC2CCN(c3nc4c(c(C)c3C(=O)O)C(=O)NC4)CC2)cn1.
What is the InChIKey of 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is JBDDYWXBEPDBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11-16-14(10-22-19(16)25)23-18(17(11)20(26)27)24-7-5-12(6-8-24)29-13-3-4-15(28-2)21-9-13/h3-4,9,12H,5-8,10H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid?
2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-4-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 129277787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).