8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide

C27H33ClN2O5 — CID 170064947

About 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide

8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide (PubChem CID 170064947) has the molecular formula C27H33ClN2O5 and a molecular weight of 501.02 g/mol. Its IUPAC name is 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide
• PubChem CID: 170064947
• Molecular Formula: C27H33ClN2O5
• Molecular Weight: 501.02 g/mol
• Exact Mass: 500.21
• IUPAC Name: 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C2CCC(=O)CC2)CCCCO3)c(=O)[nH]1
• InChI: InChI=1S/C27H33ClN2O5/c1-15-12-16(2)30-27(33)21(15)14-29-26(32)20-13-22(28)25-24(17(20)3)35-23(6-4-5-11-34-25)18-7-9-19(31)10-8-18/h12-13,18,23H,4-11,14H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: GQRDBEFTHXVMFN-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 97.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.02
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide?

The IUPAC name of 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide (CID 170064947) is 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide.

What is the SMILES notation for 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide?

The canonical SMILES for 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C2CCC(=O)CC2)CCCCO3)c(=O)[nH]1.

What is the InChIKey of 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide?

The InChIKey is GQRDBEFTHXVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O5/c1-15-12-16(2)30-27(33)21(15)14-29-26(32)20-13-22(28)25-24(17(20)3)35-23(6-4-5-11-34-25)18-7-9-19(31)10-8-18/h12-13,18,23H,4-11,14H2,1-3H3,(H,29,32)(H,30,33).

What are the key properties of 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide?

8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide has a molecular weight of 501.02 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-11-methyl-2-(4-oxocyclohexyl)-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-10-carboxamide is sourced from PubChem (CID 170064947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).