[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol

C32H38N2O8 — CID 144822104

About [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol

[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol (PubChem CID 144822104) has the molecular formula C32H38N2O8 and a molecular weight of 578.66 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol
• PubChem CID: 144822104
• Molecular Formula: C32H38N2O8
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.26
• IUPAC Name: [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol
• SMILES: COc1ccnc(C(=O)N[C@H]2COCC(CCc3ccccc3)CC(C)OC2=O)c1OC(C)=O.Cc1ccc(O)cc1
• InChI: InChI=1S/C25H30N2O7.C7H8O/c1-16-13-19(10-9-18-7-5-4-6-8-18)14-32-15-20(25(30)33-16)27-24(29)22-23(34-17(2)28)21(31-3)11-12-26-22;1-6-2-4-7(8)5-3-6/h4-8,11-12,16,19-20H,9-10,13-15H2,1-3H3,(H,27,29);2-5,8H,1H3/t16?,19?,20-;/m0./s1
• InChIKey: IBZRUMYSLZBTMJ-AMFZUEPOSA-N
• XLogP: 4.42
• TPSA: 133.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol?

The IUPAC name of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol (CID 144822104) is [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol.

What is the SMILES notation for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol?

The canonical SMILES for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol is COc1ccnc(C(=O)N[C@H]2COCC(CCc3ccccc3)CC(C)OC2=O)c1OC(C)=O.Cc1ccc(O)cc1.

What is the InChIKey of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol?

The InChIKey is IBZRUMYSLZBTMJ-AMFZUEPOSA-N. The full InChI is InChI=1S/C25H30N2O7.C7H8O/c1-16-13-19(10-9-18-7-5-4-6-8-18)14-32-15-20(25(30)33-16)27-24(29)22-23(34-17(2)28)21(31-3)11-12-26-22;1-6-2-4-7(8)5-3-6/h4-8,11-12,16,19-20H,9-10,13-15H2,1-3H3,(H,27,29);2-5,8H,1H3/t16?,19?,20-;/m0./s1.

What are the key properties of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol?

[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol has a molecular weight of 578.66 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol is sourced from PubChem (CID 144822104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).