5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C27H35ClN2O6 — CID 170065196

About 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170065196) has the molecular formula C27H35ClN2O6 and a molecular weight of 519.04 g/mol. Its IUPAC name is 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 170065196
• Molecular Formula: C27H35ClN2O6
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.22
• IUPAC Name: 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: CCc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(CCCC2(CC)OCCO2)CO3)c(=O)[nH]1
• InChI: InChI=1S/C27H35ClN2O6/c1-5-18-12-16(3)21(26(32)30-18)14-29-25(31)20-13-22(28)24-23(17(20)4)36-19(15-33-24)8-7-9-27(6-2)34-10-11-35-27/h12-13,19H,5-11,14-15H2,1-4H3,(H,29,31)(H,30,32)
• InChIKey: PKUICOVGOPSEGX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 98.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The IUPAC name of 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170065196) is 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

What is the SMILES notation for 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The canonical SMILES for 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(CCCC2(CC)OCCO2)CO3)c(=O)[nH]1.

What is the InChIKey of 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The InChIKey is PKUICOVGOPSEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O6/c1-5-18-12-16(3)21(26(32)30-18)14-29-25(31)20-13-22(28)24-23(17(20)4)36-19(15-33-24)8-7-9-27(6-2)34-10-11-35-27/h12-13,19H,5-11,14-15H2,1-4H3,(H,29,31)(H,30,32).

What are the key properties of 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 519.04 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-N-[(6-ethyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170065196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).