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

C24H27ClN2O5 — CID 170064897

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

5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170064897) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 170064897
• Molecular Formula: C24H27ClN2O5
• Molecular Weight: 458.94 g/mol
• Exact Mass: 458.16
• IUPAC Name: 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C2CCC(=O)CC2)CO3)c(=O)[nH]1
• InChI: InChI=1S/C24H27ClN2O5/c1-12-8-13(2)27-24(30)18(12)10-26-23(29)17-9-19(25)22-21(14(17)3)32-20(11-31-22)15-4-6-16(28)7-5-15/h8-9,15,20H,4-7,10-11H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: UYKMWNGWYHIXNV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 97.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.94
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170064897) is 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C2CCC(=O)CC2)CO3)c(=O)[nH]1.

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

The InChIKey is UYKMWNGWYHIXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-12-8-13(2)27-24(30)18(12)10-26-23(29)17-9-19(25)22-21(14(17)3)32-20(11-31-22)15-4-6-16(28)7-5-15/h8-9,15,20H,4-7,10-11H2,1-3H3,(H,26,29)(H,27,30).

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

5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 458.94 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170064897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).