[4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

C22H32N2O9 — CID 130198744

IUPAC[4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COCC[C@@H](OCC(C)C)[C@H](C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C22H32N2O9/c1-13(2)10-30-17-7-9-29-11-16(22(27)33-14(17)3)24-21(26)19-20(32-12-31-15(4)25)18(28-5)6-8-23-19/h6,8,13-14,16-17H,7,9-12H2,1-5H3,(H,24,26)/t14-,16-,17+/m0/s1
InChIKeyRKNUZUJVQRNDJS-BHYGNILZSA-N
MW468.50 g/mol
LogP1.48
Rot. Bonds9

About [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

[4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 130198744) has the molecular formula C22H32N2O9 and a molecular weight of 468.50 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name[4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
PubChem CID130198744
Molecular FormulaC22H32N2O9
Molecular Weight468.50 g/mol
Exact Mass468.21
IUPAC Name[4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COCC[C@@H](OCC(C)C)[C@H](C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C22H32N2O9/c1-13(2)10-30-17-7-9-29-11-16(22(27)33-14(17)3)24-21(26)19-20(32-12-31-15(4)25)18(28-5)6-8-23-19/h6,8,13-14,16-17H,7,9-12H2,1-5H3,(H,24,26)/t14-,16-,17+/m0/s1
InChIKeyRKNUZUJVQRNDJS-BHYGNILZSA-N
XLogP1.48
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 130198976
[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-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 121460564
[4-methoxy-2-[[(3S,7R,8S,9S)-9-methyl-8-(3-methylbutyl)-2-oxo-7-phenoxy-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 118199168
[2-[[7-[1-[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-7-(2-methylbutan-2-yloxy)-8-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]-3-methylpentan-3-yl]oxy-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123309284
[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
[4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123534770
[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
3-hydroxy-4-methoxy-N-[(3S,8R,9S)-9-methyl-2-oxo-8-propoxy-1,5-dioxonan-3-yl]pyridine-2-carboxamide
CID 130198937
[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate
CID 159637825
[4-methoxy-2-[(10-methyl-8-oxo-3,3a,4,5,6,7,10,10a-octahydro-2H-furo[2,3-c]oxonin-7-yl)carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123584224
[3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123367677

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The IUPAC name of [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 130198744) is [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.
What is the SMILES notation for [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The canonical SMILES for [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2COCC[C@@H](OCC(C)C)[C@H](C)OC2=O)c1OCOC(C)=O.
What is the InChIKey of [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The InChIKey is RKNUZUJVQRNDJS-BHYGNILZSA-N. The full InChI is InChI=1S/C22H32N2O9/c1-13(2)10-30-17-7-9-29-11-16(22(27)33-14(17)3)24-21(26)19-20(32-12-31-15(4)25)18(28-5)6-8-23-19/h6,8,13-14,16-17H,7,9-12H2,1-5H3,(H,24,26)/t14-,16-,17+/m0/s1.
What are the key properties of [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
[4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 468.50 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[(3S,8R,9S)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 130198744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).