2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid

C23H29N5O8 — CID 67758011

About 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid (PubChem CID 67758011) has the molecular formula C23H29N5O8 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid
• PubChem CID: 67758011
• Molecular Formula: C23H29N5O8
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid
• SMILES: Cc1ccc(CN2c3ncccc3N(OC(=O)CC(O)(CC(=O)O)C(=O)O)C2NC2CCNCC2)o1
• InChI: InChI=1S/C23H29N5O8/c1-14-4-5-16(35-14)13-27-20-17(3-2-8-25-20)28(22(27)26-15-6-9-24-10-7-15)36-19(31)12-23(34,21(32)33)11-18(29)30/h2-5,8,15,22,24,26,34H,6-7,9-13H2,1H3,(H,29,30)(H,32,33)
• InChIKey: YSJSTVYAVFECQT-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 177.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid?

The IUPAC name of 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid (CID 67758011) is 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid.

What is the SMILES notation for 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid?

The canonical SMILES for 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid is Cc1ccc(CN2c3ncccc3N(OC(=O)CC(O)(CC(=O)O)C(=O)O)C2NC2CCNCC2)o1.

What is the InChIKey of 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid?

The InChIKey is YSJSTVYAVFECQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O8/c1-14-4-5-16(35-14)13-27-20-17(3-2-8-25-20)28(22(27)26-15-6-9-24-10-7-15)36-19(31)12-23(34,21(32)33)11-18(29)30/h2-5,8,15,22,24,26,34H,6-7,9-13H2,1H3,(H,29,30)(H,32,33).

What are the key properties of 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid?

2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid has a molecular weight of 503.51 g/mol, XLogP of 0.57, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[2-[[3-[(5-methylfuran-2-yl)methyl]-2-(piperidin-4-ylamino)-2H-imidazo[4,5-b]pyridin-1-yl]oxy]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 67758011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).