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

C24H22N4O4 — CID 163116543

IUPAC3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCc1cc2c(c(=O)n1CCc1ccccc1)[C@@H](c1cccc([NH+]([O-])O)c1)C(C#N)=C(N)O2
InChIInChI=1S/C24H22N4O4/c1-15-12-20-22(24(29)27(15)11-10-16-6-3-2-4-7-16)21(19(14-25)23(26)32-20)17-8-5-9-18(13-17)28(30)31/h2-9,12-13,21,28,30H,10-11,26H2,1H3/t21-/m0/s1
InChIKeyAAEJJSBWDCEKSI-NRFANRHFSA-N
MW430.46 g/mol
LogP2.02
Rot. Bonds5

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

3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163116543) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID163116543
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCc1cc2c(c(=O)n1CCc1ccccc1)[C@@H](c1cccc([NH+]([O-])O)c1)C(C#N)=C(N)O2
InChIInChI=1S/C24H22N4O4/c1-15-12-20-22(24(29)27(15)11-10-16-6-3-2-4-7-16)21(19(14-25)23(26)32-20)17-8-5-9-18(13-17)28(30)31/h2-9,12-13,21,28,30H,10-11,26H2,1H3/t21-/m0/s1
InChIKeyAAEJJSBWDCEKSI-NRFANRHFSA-N
XLogP2.02
TPSA128.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163156234
4-[(4R)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163152384
2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2754014
2-amino-4-(3-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4896461
3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide
CID 163121041
2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888159
2-amino-6-[3-(diethylamino)propyl]-7-methyl-5-oxo-4-phenyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661945
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5175737
2-amino-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4892396
(4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1418475
2-[(4R)-2-amino-3-cyano-7-methyl-5-oxo-4-pyridin-3-yl-4H-pyrano[3,2-c]pyridin-6-yl]ethyl-dimethylazanium
CID 7006805
methyl (4R)-2-amino-7-methyl-5-oxo-4-phenyl-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 7056332

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide (CID 163116543) is 3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide is Cc1cc2c(c(=O)n1CCc1ccccc1)[C@@H](c1cccc([NH+]([O-])O)c1)C(C#N)=C(N)O2.
What is the InChIKey of 3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is AAEJJSBWDCEKSI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15-12-20-22(24(29)27(15)11-10-16-6-3-2-4-7-16)21(19(14-25)23(26)32-20)17-8-5-9-18(13-17)28(30)31/h2-9,12-13,21,28,30H,10-11,26H2,1H3/t21-/m0/s1.
What are the key properties of 3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide?
3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 430.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163116543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).