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

C31H40N2O9 — CID 123569339

IUPAC[2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)NC2COCC(Cc3ccccc3)C(OC3CCCCC3)C(C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C31H40N2O9/c1-20-28(42-24-12-8-5-9-13-24)23(16-22-10-6-4-7-11-22)17-38-18-25(31(36)41-20)33-30(35)27-29(40-19-39-21(2)34)26(37-3)14-15-32-27/h4,6-7,10-11,14-15,20,23-25,28H,5,8-9,12-13,16-19H2,1-3H3,(H,33,35)
InChIKeyJDFCVASVIQPAFH-UHFFFAOYSA-N
MW584.67 g/mol
LogP3.63
Rot. Bonds10

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

[2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 123569339) has the molecular formula C31H40N2O9 and a molecular weight of 584.67 g/mol. Its IUPAC name is [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name[2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
PubChem CID123569339
Molecular FormulaC31H40N2O9
Molecular Weight584.67 g/mol
Exact Mass584.27
IUPAC Name[2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)NC2COCC(Cc3ccccc3)C(OC3CCCCC3)C(C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C31H40N2O9/c1-20-28(42-24-12-8-5-9-13-24)23(16-22-10-6-4-7-11-22)17-38-18-25(31(36)41-20)33-30(35)27-29(40-19-39-21(2)34)26(37-3)14-15-32-27/h4,6-7,10-11,14-15,20,23-25,28H,5,8-9,12-13,16-19H2,1-3H3,(H,33,35)
InChIKeyJDFCVASVIQPAFH-UHFFFAOYSA-N
XLogP3.63
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[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
[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-8,9-dimethyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 144995814
[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123411246
[2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123466425
[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
[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
[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,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460453
[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 130196634
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995923

Frequently Asked Questions

What is the IUPAC name of [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
The IUPAC name of [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 123569339) is [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.
What is the SMILES notation for [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
The canonical SMILES for [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)NC2COCC(Cc3ccccc3)C(OC3CCCCC3)C(C)OC2=O)c1OCOC(C)=O.
What is the InChIKey of [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
The InChIKey is JDFCVASVIQPAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O9/c1-20-28(42-24-12-8-5-9-13-24)23(16-22-10-6-4-7-11-22)17-38-18-25(31(36)41-20)33-30(35)27-29(40-19-39-21(2)34)26(37-3)14-15-32-27/h4,6-7,10-11,14-15,20,23-25,28H,5,8-9,12-13,16-19H2,1-3H3,(H,33,35).
What are the key properties of [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?
[2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 584.67 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7-benzyl-8-cyclohexyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 123569339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).