[2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

C31H48N2O9 — CID 123816397

About [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

[2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 123816397) has the molecular formula C31H48N2O9 and a molecular weight of 592.73 g/mol. Its IUPAC name is [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• PubChem CID: 123816397
• Molecular Formula: C31H48N2O9
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.34
• IUPAC Name: [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)NC2COCC(CC3CCCCC3)C(OCC(C)C)C(C)OC2=O)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C31H48N2O9/c1-19(2)15-39-27-21(5)42-31(36)24(17-38-16-23(27)14-22-10-8-7-9-11-22)33-29(34)26-28(25(37-6)12-13-32-26)40-18-41-30(35)20(3)4/h12-13,19-24,27H,7-11,14-18H2,1-6H3,(H,33,34)
• InChIKey: ULQNWZSQLZFEIN-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 123816397) is [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)NC2COCC(CC3CCCCC3)C(OCC(C)C)C(C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is ULQNWZSQLZFEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O9/c1-19(2)15-39-27-21(5)42-31(36)24(17-38-16-23(27)14-22-10-8-7-9-11-22)33-29(34)26-28(25(37-6)12-13-32-26)40-18-41-30(35)20(3)4/h12-13,19-24,27H,7-11,14-18H2,1-6H3,(H,33,34).

What are the key properties of [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

[2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 592.73 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 123816397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).