[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

C28H42N2O8 — CID 123701974

IUPAC[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
SMILESCCCOC1C(CC2CCCC2)CCCC(NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)OC1C
InChIInChI=1S/C28H42N2O8/c1-5-15-35-25-18(2)38-28(33)22(12-8-11-21(25)16-20-9-6-7-10-20)30-27(32)24-26(37-17-36-19(3)31)23(34-4)13-14-29-24/h13-14,18,20-22,25H,5-12,15-17H2,1-4H3,(H,30,32)
InChIKeyKEAPPJXRAUNULN-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.20
Rot. Bonds11

About [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 123701974) has the molecular formula C28H42N2O8 and a molecular weight of 534.65 g/mol. Its IUPAC name is [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
PubChem CID123701974
Molecular FormulaC28H42N2O8
Molecular Weight534.65 g/mol
Exact Mass534.29
IUPAC Name[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
SMILESCCCOC1C(CC2CCCC2)CCCC(NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)OC1C
InChIInChI=1S/C28H42N2O8/c1-5-15-35-25-18(2)38-28(33)22(12-8-11-21(25)16-20-9-6-7-10-20)30-27(32)24-26(37-17-36-19(3)31)23(34-4)13-14-29-24/h13-14,18,20-22,25H,5-12,15-17H2,1-4H3,(H,30,32)
InChIKeyKEAPPJXRAUNULN-UHFFFAOYSA-N
XLogP4.20
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
The IUPAC name of [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 123701974) is [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.
What is the SMILES notation for [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
The canonical SMILES for [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is CCCOC1C(CC2CCCC2)CCCC(NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)OC1C.
What is the InChIKey of [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
The InChIKey is KEAPPJXRAUNULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O8/c1-5-15-35-25-18(2)38-28(33)22(12-8-11-21(25)16-20-9-6-7-10-20)30-27(32)24-26(37-17-36-19(3)31)23(34-4)13-14-29-24/h13-14,18,20-22,25H,5-12,15-17H2,1-4H3,(H,30,32).
What are the key properties of [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 534.65 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 123701974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).