(2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C26H31ClN2O6 — CID 170065207

About (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

(2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170065207) has the molecular formula C26H31ClN2O6 and a molecular weight of 503.00 g/mol. Its IUPAC name is (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 170065207
• Molecular Formula: C26H31ClN2O6
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.19
• IUPAC Name: (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@H](C2CCC4(CC2)OCCO4)CO3)c(=O)[nH]1
• InChI: InChI=1S/C26H31ClN2O6/c1-14-10-15(2)29-25(31)19(14)12-28-24(30)18-11-20(27)23-22(16(18)3)35-21(13-32-23)17-4-6-26(7-5-17)33-8-9-34-26/h10-11,17,21H,4-9,12-13H2,1-3H3,(H,28,30)(H,29,31)/t21-/m1/s1
• InChIKey: FEZHGWLAKDLDHA-OAQYLSRUSA-N
• XLogP: 3.96
• TPSA: 98.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The IUPAC name of (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170065207) is (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

What is the SMILES notation for (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The canonical SMILES for (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@H](C2CCC4(CC2)OCCO4)CO3)c(=O)[nH]1.

What is the InChIKey of (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The InChIKey is FEZHGWLAKDLDHA-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c1-14-10-15(2)29-25(31)19(14)12-28-24(30)18-11-20(27)23-22(16(18)3)35-21(13-32-23)17-4-6-26(7-5-17)33-8-9-34-26/h10-11,17,21H,4-9,12-13H2,1-3H3,(H,28,30)(H,29,31)/t21-/m1/s1.

What are the key properties of (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

(2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170065207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).