(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H18N2O4 — CID 39997055

About (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 39997055) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 39997055
• Molecular Formula: C17H18N2O4
• Molecular Weight: 314.34 g/mol
• Exact Mass: 314.13
• IUPAC Name: (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)[C@@H]2COc3ccccc3O2)c(=O)[nH]1
• InChI: InChI=1S/C17H18N2O4/c1-10-7-11(2)19-16(20)12(10)8-18-17(21)15-9-22-13-5-3-4-6-14(13)23-15/h3-7,15H,8-9H2,1-2H3,(H,18,21)(H,19,20)/t15-/m0/s1
• InChIKey: LMXKNPBTTZZXBE-HNNXBMFYSA-N
• XLogP: 1.45
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.34
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 39997055) is (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(C)c(CNC(=O)[C@@H]2COc3ccccc3O2)c(=O)[nH]1.

What is the InChIKey of (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is LMXKNPBTTZZXBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-7-11(2)19-16(20)12(10)8-18-17(21)15-9-22-13-5-3-4-6-14(13)23-15/h3-7,15H,8-9H2,1-2H3,(H,18,21)(H,19,20)/t15-/m0/s1.

What are the key properties of (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 39997055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).