[2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate

C31H46N2O9 — CID 123316978

About [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate

[2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate (PubChem CID 123316978) has the molecular formula C31H46N2O9 and a molecular weight of 590.71 g/mol. Its IUPAC name is [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate.

Molecular Properties

• Compound Name: [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
• PubChem CID: 123316978
• Molecular Formula: C31H46N2O9
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.32
• IUPAC Name: [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
• SMILES: CCOCC(=O)OCOc1c(OC)ccnc1C(=O)NC1CCCC(CC2CCCC2)C(OCC2CC2)C(C)OC1=O
• InChI: InChI=1S/C31H46N2O9/c1-4-38-18-26(34)40-19-41-29-25(37-3)14-15-32-27(29)30(35)33-24-11-7-10-23(16-21-8-5-6-9-21)28(20(2)42-31(24)36)39-17-22-12-13-22/h14-15,20-24,28H,4-13,16-19H2,1-3H3,(H,33,35)
• InChIKey: LHIVYVLPHLFYGJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	4.21
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-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?

The IUPAC name of [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate (CID 123316978) is [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate.

What is the SMILES notation for [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?

The canonical SMILES for [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate is CCOCC(=O)OCOc1c(OC)ccnc1C(=O)NC1CCCC(CC2CCCC2)C(OCC2CC2)C(C)OC1=O.

What is the InChIKey of [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?

The InChIKey is LHIVYVLPHLFYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O9/c1-4-38-18-26(34)40-19-41-29-25(37-3)14-15-32-27(29)30(35)33-24-11-7-10-23(16-21-8-5-6-9-21)28(20(2)42-31(24)36)39-17-22-12-13-22/h14-15,20-24,28H,4-13,16-19H2,1-3H3,(H,33,35).

What are the key properties of [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?

[2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate has a molecular weight of 590.71 g/mol, XLogP of 4.21, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate is sourced from PubChem (CID 123316978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).