[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

C21H28N2O8 — CID 123584224

IUPAC[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
SMILESCOc1ccnc(C(=O)NC2CCCC3CCOC3C(C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C21H28N2O8/c1-12-18-14(8-10-28-18)5-4-6-15(21(26)31-12)23-20(25)17-19(30-11-29-13(2)24)16(27-3)7-9-22-17/h7,9,12,14-15,18H,4-6,8,10-11H2,1-3H3,(H,23,25)
InChIKeyJPYTXMIKBIHIOK-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.61
Rot. Bonds6

About [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

[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 (PubChem CID 123584224) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123584224
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Name[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
SMILESCOc1ccnc(C(=O)NC2CCCC3CCOC3C(C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C21H28N2O8/c1-12-18-14(8-10-28-18)5-4-6-15(21(26)31-12)23-20(25)17-19(30-11-29-13(2)24)16(27-3)7-9-22-17/h7,9,12,14-15,18H,4-6,8,10-11H2,1-3H3,(H,23,25)
InChIKeyJPYTXMIKBIHIOK-UHFFFAOYSA-N
XLogP1.61
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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
[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123701974
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
[2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123466425
[(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-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123411246
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460453
[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118652436
[4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123387599
[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
[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995990

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccnc(C(=O)NC2CCCC3CCOC3C(C)OC2=O)c1OCOC(C)=O.
What is the InChIKey of [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?
The InChIKey is JPYTXMIKBIHIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-12-18-14(8-10-28-18)5-4-6-15(21(26)31-12)23-20(25)17-19(30-11-29-13(2)24)16(27-3)7-9-22-17/h7,9,12,14-15,18H,4-6,8,10-11H2,1-3H3,(H,23,25).
What are the key properties of [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?
[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 has a molecular weight of 436.46 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123584224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).