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

C18H17ClN2O6 — CID 121245745

IUPAC2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-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(Cc3ccc(Cl)cc3)c1=O)CCOC2
InChIInChI=1S/C18H17ClN2O6/c19-11-3-1-10(2-4-11)8-21-13-5-6-27-9-12(13)16(24)15(18(21)26)17(25)20-7-14(22)23/h1-4,24H,5-9H2,(H,20,25)(H,22,23)
InChIKeyNBBBJPKFOIZWRJ-UHFFFAOYSA-N
MW392.80 g/mol
LogP1.14
Rot. Bonds5

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

2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 121245745) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID121245745
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-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(Cc3ccc(Cl)cc3)c1=O)CCOC2
InChIInChI=1S/C18H17ClN2O6/c19-11-3-1-10(2-4-11)8-21-13-5-6-27-9-12(13)16(24)15(18(21)26)17(25)20-7-14(22)23/h1-4,24H,5-9H2,(H,20,25)(H,22,23)
InChIKeyNBBBJPKFOIZWRJ-UHFFFAOYSA-N
XLogP1.14
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid (CID 121245745) is 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-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(Cc3ccc(Cl)cc3)c1=O)CCOC2.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is NBBBJPKFOIZWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c19-11-3-1-10(2-4-11)8-21-13-5-6-27-9-12(13)16(24)15(18(21)26)17(25)20-7-14(22)23/h1-4,24H,5-9H2,(H,20,25)(H,22,23).
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 392.80 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 121245745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).