[4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

C26H38N2O9 — CID 123252826

IUPAC[4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESC=C(C)COC1CCCC(NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)C(=O)OC(C)C1OC
InChIInChI=1S/C26H38N2O9/c1-15(2)13-34-20-10-8-9-18(26(31)37-17(5)22(20)33-7)28-24(29)21-23(19(32-6)11-12-27-21)35-14-36-25(30)16(3)4/h11-12,16-18,20,22H,1,8-10,13-14H2,2-7H3,(H,28,29)
InChIKeyXGIUMNIGVZQNOI-UHFFFAOYSA-N
MW522.60 g/mol
LogP2.82
Rot. Bonds11

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

[4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 123252826) has the molecular formula C26H38N2O9 and a molecular weight of 522.60 g/mol. Its IUPAC name is [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
PubChem CID123252826
Molecular FormulaC26H38N2O9
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name[4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESC=C(C)COC1CCCC(NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)C(=O)OC(C)C1OC
InChIInChI=1S/C26H38N2O9/c1-15(2)13-34-20-10-8-9-18(26(31)37-17(5)22(20)33-7)28-24(29)21-23(19(32-6)11-12-27-21)35-14-36-25(30)16(3)4/h11-12,16-18,20,22H,1,8-10,13-14H2,2-7H3,(H,28,29)
InChIKeyXGIUMNIGVZQNOI-UHFFFAOYSA-N
XLogP2.82
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate with MolForge

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Related Compounds

[4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123534770
3-hydroxy-4-methoxy-N-[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]pyridine-2-carboxamide
CID 123901782
[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 90270597
[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 121460566
[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 90270762
[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 90270748
[2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123735470
[4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123329697
[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123441072
[(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121460376
[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123747330
[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 90265328

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 123252826) is [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is C=C(C)COC1CCCC(NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)C(=O)OC(C)C1OC.
What is the InChIKey of [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The InChIKey is XGIUMNIGVZQNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O9/c1-15(2)13-34-20-10-8-9-18(26(31)37-17(5)22(20)33-7)28-24(29)21-23(19(32-6)11-12-27-21)35-14-36-25(30)16(3)4/h11-12,16-18,20,22H,1,8-10,13-14H2,2-7H3,(H,28,29).
What are the key properties of [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
[4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 522.60 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 123252826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).