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

C23H34N2O8 — CID 144995918

IUPAC[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCCCC1COC[C@H](NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)C(=O)OC(C)C1
InChIInChI=1S/C23H34N2O8/c1-6-7-16-10-15(4)33-23(28)17(12-30-11-16)25-21(26)19-20(18(29-5)8-9-24-19)31-13-32-22(27)14(2)3/h8-9,14-17H,6-7,10-13H2,1-5H3,(H,25,26)/t15?,16?,17-/m0/s1
InChIKeyAZLSPQBFCBTGLW-JCYILVPMSA-N
MW466.53 g/mol
LogP2.49
Rot. Bonds9

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

[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 144995918) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
PubChem CID144995918
Molecular FormulaC23H34N2O8
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Name[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCCCC1COC[C@H](NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)C(=O)OC(C)C1
InChIInChI=1S/C23H34N2O8/c1-6-7-16-10-15(4)33-23(28)17(12-30-11-16)25-21(26)19-20(18(29-5)8-9-24-19)31-13-32-22(27)14(2)3/h8-9,14-17H,6-7,10-13H2,1-5H3,(H,25,26)/t15?,16?,17-/m0/s1
InChIKeyAZLSPQBFCBTGLW-JCYILVPMSA-N
XLogP2.49
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.49
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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Related Compounds

[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995923
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995912
[2-[[(3S,7R,8R,9S)-7-benzyl-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 144995814
[2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 118653425
[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
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
[4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene
CID 144877331
[2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123594000
[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 169451423
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate
CID 144877322
3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene
CID 144995844
[8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123437256

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 144995918) is [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is CCCC1COC[C@H](NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)C(=O)OC(C)C1.
What is the InChIKey of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The InChIKey is AZLSPQBFCBTGLW-JCYILVPMSA-N. The full InChI is InChI=1S/C23H34N2O8/c1-6-7-16-10-15(4)33-23(28)17(12-30-11-16)25-21(26)19-20(18(29-5)8-9-24-19)31-13-32-22(27)14(2)3/h8-9,14-17H,6-7,10-13H2,1-5H3,(H,25,26)/t15?,16?,17-/m0/s1.
What are the key properties of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 466.53 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 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-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 144995918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).