[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C21H28N2O8 — CID 144877426

IUPAC[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](OCC3CC3)C[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C21H28N2O8/c1-12-8-15(29-9-14-4-5-14)10-28-11-16(21(26)30-12)23-20(25)18-19(31-13(2)24)17(27-3)6-7-22-18/h6-7,12,14-16H,4-5,8-11H2,1-3H3,(H,23,25)/t12-,15+,16-/m0/s1
InChIKeyVUQPDIYUVWEMIV-MAZHCROVSA-N
MW436.46 g/mol
LogP1.26
Rot. Bonds7

About [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 144877426) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID144877426
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Name[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](OCC3CC3)C[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C21H28N2O8/c1-12-8-15(29-9-14-4-5-14)10-28-11-16(21(26)30-12)23-20(25)18-19(31-13(2)24)17(27-3)6-7-22-18/h6-7,12,14-16H,4-5,8-11H2,1-3H3,(H,23,25)/t12-,15+,16-/m0/s1
InChIKeyVUQPDIYUVWEMIV-MAZHCROVSA-N
XLogP1.26
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
[2-[[(3S,7R,8S,9S)-8-butyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118199148
[2-[[(3S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144822229
[2-[[(3S,7S,9S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144662494
[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123694939
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol
CID 144822104
[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,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 130196634
[2-[[(2R,4S,7S)-2-benzyl-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995934
[(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-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995923
[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118653361

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 144877426) is [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)N[C@H]2COC[C@H](OCC3CC3)C[C@H](C)OC2=O)c1OC(C)=O.
What is the InChIKey of [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is VUQPDIYUVWEMIV-MAZHCROVSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-12-8-15(29-9-14-4-5-14)10-28-11-16(21(26)30-12)23-20(25)18-19(31-13(2)24)17(27-3)6-7-22-18/h6-7,12,14-16H,4-5,8-11H2,1-3H3,(H,23,25)/t12-,15+,16-/m0/s1.
What are the key properties of [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 436.46 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 144877426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).