[4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

C29H46N2O9 — CID 123534770

About [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

[4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 123534770) has the molecular formula C29H46N2O9 and a molecular weight of 566.69 g/mol. Its IUPAC name is [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
• PubChem CID: 123534770
• Molecular Formula: C29H46N2O9
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.32
• IUPAC Name: [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)NC2CCCC(OCC(C)C)C(OCC(C)C)C(C)OC2=O)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C29H46N2O9/c1-17(2)14-36-23-11-9-10-21(29(34)40-20(7)25(23)37-15-18(3)4)31-27(32)24-26(22(35-8)12-13-30-24)38-16-39-28(33)19(5)6/h12-13,17-21,23,25H,9-11,14-16H2,1-8H3,(H,31,32)
• InChIKey: QOVFMJAAGYXYGC-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	3.92
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 [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 123534770) is [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)NC2CCCC(OCC(C)C)C(OCC(C)C)C(C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is QOVFMJAAGYXYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O9/c1-17(2)14-36-23-11-9-10-21(29(34)40-20(7)25(23)37-15-18(3)4)31-27(32)24-26(22(35-8)12-13-30-24)38-16-39-28(33)19(5)6/h12-13,17-21,23,25H,9-11,14-16H2,1-8H3,(H,31,32).

What are the key properties of [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?

[4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 566.69 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 123534770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).