3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide

C24H23N3O6 — CID 163121041

IUPAC3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C24H23N3O6/c1-14-11-18-20(23(28)26(14)13-15-7-4-3-5-8-15)19(21(22(25)33-18)24(29)32-2)16-9-6-10-17(12-16)27(30)31/h3-12,19,27,30H,13,25H2,1-2H3
InChIKeyBNZGRDJBGFAPAA-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.48
Rot. Bonds5

About 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide

3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide (PubChem CID 163121041) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide
PubChem CID163121041
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C24H23N3O6/c1-14-11-18-20(23(28)26(14)13-15-7-4-3-5-8-15)19(21(22(25)33-18)24(29)32-2)16-9-6-10-17(12-16)27(30)31/h3-12,19,27,30H,13,25H2,1-2H3
InChIKeyBNZGRDJBGFAPAA-UHFFFAOYSA-N
XLogP1.48
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide (CID 163121041) is 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide is COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c1cccc([NH+]([O-])O)c1.
What is the InChIKey of 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide?
The InChIKey is BNZGRDJBGFAPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-14-11-18-20(23(28)26(14)13-15-7-4-3-5-8-15)19(21(22(25)33-18)24(29)32-2)16-9-6-10-17(12-16)27(30)31/h3-12,19,27,30H,13,25H2,1-2H3.
What are the key properties of 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide?
3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide has a molecular weight of 449.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163121041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).