2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C21H18N2O6 — CID 118981577

IUPAC2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc4ccccc4c3)c1=O)COC2
InChIInChI=1S/C21H18N2O6/c24-17(25)8-22-20(27)18-19(26)15-10-29-11-16(15)23(21(18)28)9-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,26H,8-11H2,(H,22,27)(H,24,25)
InChIKeyOABUNRJFIDKOQH-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.60
Rot. Bonds5

About 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118981577) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118981577
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc4ccccc4c3)c1=O)COC2
InChIInChI=1S/C21H18N2O6/c24-17(25)8-22-20(27)18-19(26)15-10-29-11-16(15)23(21(18)28)9-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,26H,8-11H2,(H,22,27)(H,24,25)
InChIKeyOABUNRJFIDKOQH-UHFFFAOYSA-N
XLogP1.60
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 118981577) is 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc4ccccc4c3)c1=O)COC2.
What is the InChIKey of 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is OABUNRJFIDKOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c24-17(25)8-22-20(27)18-19(26)15-10-29-11-16(15)23(21(18)28)9-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,26H,8-11H2,(H,22,27)(H,24,25).
What are the key properties of 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 394.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118981577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).