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

C23H20N4O4 — CID 163156234

IUPAC3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCc1cc2c(c(=O)n1Cc1ccccc1)[C@@H](c1cccc([NH+]([O-])O)c1)C(C#N)=C(N)O2
InChIInChI=1S/C23H20N4O4/c1-14-10-19-21(23(28)26(14)13-15-6-3-2-4-7-15)20(18(12-24)22(25)31-19)16-8-5-9-17(11-16)27(29)30/h2-11,20,27,29H,13,25H2,1H3/t20-/m0/s1
InChIKeyPFBDCOLHMXFAKR-FQEVSTJZSA-N
MW416.44 g/mol
LogP1.83
Rot. Bonds4

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

3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163156234) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID163156234
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCc1cc2c(c(=O)n1Cc1ccccc1)[C@@H](c1cccc([NH+]([O-])O)c1)C(C#N)=C(N)O2
InChIInChI=1S/C23H20N4O4/c1-14-10-19-21(23(28)26(14)13-15-6-3-2-4-7-15)20(18(12-24)22(25)31-19)16-8-5-9-17(11-16)27(29)30/h2-11,20,27,29H,13,25H2,1H3/t20-/m0/s1
InChIKeyPFBDCOLHMXFAKR-FQEVSTJZSA-N
XLogP1.83
TPSA128.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.83
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-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163116543
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
3-(2-amino-6-benzyl-3-methoxycarbonyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-N-hydroxybenzeneamine oxide
CID 163121041
(4R)-2-amino-4-(3-fluorophenyl)-7-methyl-6-[(4-methylphenyl)methyl]-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2028999
(4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1418475
2-amino-7-methyl-5-oxo-4-pyridin-3-yl-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4751699
2-amino-7-methyl-4-(3-nitrophenyl)-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3711077
2-amino-4-(3-chlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3889172
2-amino-6-ethyl-4-(3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4893538
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4751466
2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4859949
2-amino-4-(2-chlorophenyl)-7-methyl-6-[(4-methylphenyl)methyl]-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4890496

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 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) is 3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide is Cc1cc2c(c(=O)n1Cc1ccccc1)[C@@H](c1cccc([NH+]([O-])O)c1)C(C#N)=C(N)O2.
What is the InChIKey of 3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is PFBDCOLHMXFAKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-14-10-19-21(23(28)26(14)13-15-6-3-2-4-7-15)20(18(12-24)22(25)31-19)16-8-5-9-17(11-16)27(29)30/h2-11,20,27,29H,13,25H2,1H3/t20-/m0/s1.
What are the key properties of 3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide?
3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 416.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163156234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).