[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C28H34N2O8 — CID 123694939

IUPAC[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)NC2COCC(OCC3CC3)C(Cc3ccccc3)C(C)OC2=O)c1OC(C)=O
InChIInChI=1S/C28H34N2O8/c1-17-21(13-19-7-5-4-6-8-19)24(36-14-20-9-10-20)16-35-15-22(28(33)37-17)30-27(32)25-26(38-18(2)31)23(34-3)11-12-29-25/h4-8,11-12,17,20-22,24H,9-10,13-16H2,1-3H3,(H,30,32)
InChIKeyRRIFFMYMUDBKGI-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.73
Rot. Bonds9

About [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 123694939) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID123694939
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)NC2COCC(OCC3CC3)C(Cc3ccccc3)C(C)OC2=O)c1OC(C)=O
InChIInChI=1S/C28H34N2O8/c1-17-21(13-19-7-5-4-6-8-19)24(36-14-20-9-10-20)16-35-15-22(28(33)37-17)30-27(32)25-26(38-18(2)31)23(34-3)11-12-29-25/h4-8,11-12,17,20-22,24H,9-10,13-16H2,1-3H3,(H,30,32)
InChIKeyRRIFFMYMUDBKGI-UHFFFAOYSA-N
XLogP2.73
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[[8-benzyl-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,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,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 130196634
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
[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
[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144877426
[4-methoxy-2-[[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate
CID 118653386
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
CID 59653317
N-[8-benzyl-9-methyl-2-oxo-7-(phenylmethoxymethoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123279127
[2-[[(2R,3S,4S,7S)-2-benzyl-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118652485
[2-[[7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123576075
[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-(phenoxymethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118653420
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118653356

Frequently Asked Questions

What is the IUPAC name of [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 123694939) is [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)NC2COCC(OCC3CC3)C(Cc3ccccc3)C(C)OC2=O)c1OC(C)=O.
What is the InChIKey of [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is RRIFFMYMUDBKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-17-21(13-19-7-5-4-6-8-19)24(36-14-20-9-10-20)16-35-15-22(28(33)37-17)30-27(32)25-26(38-18(2)31)23(34-3)11-12-29-25/h4-8,11-12,17,20-22,24H,9-10,13-16H2,1-3H3,(H,30,32).
What are the key properties of [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 526.59 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[8-benzyl-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 123694939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).