(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile

C15H16N3O2+ — CID 40534664

IUPAC(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc[n+](C)c1
InChIInChI=1S/C15H16N3O2/c1-9(19)13-10(2)20-15(17)12(7-16)14(13)11-5-4-6-18(3)8-11/h4-6,8,14H,17H2,1-3H3/q+1/t14-/m0/s1
InChIKeySOKJUVNKLIKCHD-AWEZNQCLSA-N
MW270.31 g/mol
LogP1.18
Rot. Bonds2

About (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile

(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile (PubChem CID 40534664) has the molecular formula C15H16N3O2+ and a molecular weight of 270.31 g/mol. Its IUPAC name is (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
PubChem CID40534664
Molecular FormulaC15H16N3O2+
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc[n+](C)c1
InChIInChI=1S/C15H16N3O2/c1-9(19)13-10(2)20-15(17)12(7-16)14(13)11-5-4-6-18(3)8-11/h4-6,8,14H,17H2,1-3H3/q+1/t14-/m0/s1
InChIKeySOKJUVNKLIKCHD-AWEZNQCLSA-N
XLogP1.18
TPSA79.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide
CID 90486012
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
CID 122691161
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile
CID 915024
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610749
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
CID 139060015
6-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)pyridine-2-carbonitrile
CID 135297049
(4S)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610818
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile (CID 40534664) is (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile is CC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc[n+](C)c1.
What is the InChIKey of (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile?
The InChIKey is SOKJUVNKLIKCHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16N3O2/c1-9(19)13-10(2)20-15(17)12(7-16)14(13)11-5-4-6-18(3)8-11/h4-6,8,14H,17H2,1-3H3/q+1/t14-/m0/s1.
What are the key properties of (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile?
(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile has a molecular weight of 270.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile is sourced from PubChem (CID 40534664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).