2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid

C22H20N2O6 — CID 118978327

IUPAC2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc4ccccc4c3)c1=O)CCOC2
InChIInChI=1S/C22H20N2O6/c25-18(26)10-23-21(28)19-20(27)16-12-30-8-7-17(16)24(22(19)29)11-13-5-6-14-3-1-2-4-15(14)9-13/h1-6,9,27H,7-8,10-12H2,(H,23,28)(H,25,26)
InChIKeyHBAWWZNNHDBMOX-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.64
Rot. Bonds5

About 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118978327) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118978327
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc4ccccc4c3)c1=O)CCOC2
InChIInChI=1S/C22H20N2O6/c25-18(26)10-23-21(28)19-20(27)16-12-30-8-7-17(16)24(22(19)29)11-13-5-6-14-3-1-2-4-15(14)9-13/h1-6,9,27H,7-8,10-12H2,(H,23,28)(H,25,26)
InChIKeyHBAWWZNNHDBMOX-UHFFFAOYSA-N
XLogP1.64
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.64
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-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid (CID 118978327) is 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc4ccccc4c3)c1=O)CCOC2.
What is the InChIKey of 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is HBAWWZNNHDBMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-18(26)10-23-21(28)19-20(27)16-12-30-8-7-17(16)24(22(19)29)11-13-5-6-14-3-1-2-4-15(14)9-13/h1-6,9,27H,7-8,10-12H2,(H,23,28)(H,25,26).
What are the key properties of 2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 408.41 g/mol, XLogP of 1.64, 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-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118978327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).