1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C20H21N3O4 — CID 136718307

About 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 136718307) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 136718307
• Molecular Formula: C20H21N3O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.15
• IUPAC Name: 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CC[C@H](C)n1c(O)c(/C=N/c2ccc3c(c2)OCCO3)c(C)c(C#N)c1=O
• InChI: InChI=1S/C20H21N3O4/c1-4-12(2)23-19(24)15(10-21)13(3)16(20(23)25)11-22-14-5-6-17-18(9-14)27-8-7-26-17/h5-6,9,11-12,25H,4,7-8H2,1-3H3/b22-11+/t12-/m0/s1
• InChIKey: NFSVJQJEXCUFIR-JHAVZTMOSA-N
• XLogP: 3.23
• TPSA: 96.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 136718307) is 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CC[C@H](C)n1c(O)c(/C=N/c2ccc3c(c2)OCCO3)c(C)c(C#N)c1=O.

What is the InChIKey of 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is NFSVJQJEXCUFIR-JHAVZTMOSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-4-12(2)23-19(24)15(10-21)13(3)16(20(23)25)11-22-14-5-6-17-18(9-14)27-8-7-26-17/h5-6,9,11-12,25H,4,7-8H2,1-3H3/b22-11+/t12-/m0/s1.

What are the key properties of 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 136718307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).