[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

C32H44N2O8 — CID 123441072

IUPAC[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCOc1ccnc(C(=O)NC2CCCC(CCC(C)C)C(Oc3ccccc3)C(C)OC2=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C32H44N2O8/c1-20(2)15-16-23-11-10-14-25(32(37)41-22(5)28(23)42-24-12-8-7-9-13-24)34-30(35)27-29(26(38-6)17-18-33-27)39-19-40-31(36)21(3)4/h7-9,12-13,17-18,20-23,25,28H,10-11,14-16,19H2,1-6H3,(H,34,35)
InChIKeyPWAZJJVSCIIRGY-UHFFFAOYSA-N
MW584.71 g/mol
LogP5.34
Rot. Bonds12

About [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 123441072) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
PubChem CID123441072
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCOc1ccnc(C(=O)NC2CCCC(CCC(C)C)C(Oc3ccccc3)C(C)OC2=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C32H44N2O8/c1-20(2)15-16-23-11-10-14-25(32(37)41-22(5)28(23)42-24-12-8-7-9-13-24)34-30(35)27-29(26(38-6)17-18-33-27)39-19-40-31(36)21(3)4/h7-9,12-13,17-18,20-23,25,28H,10-11,14-16,19H2,1-6H3,(H,34,35)
InChIKeyPWAZJJVSCIIRGY-UHFFFAOYSA-N
XLogP5.34
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.34
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-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123329697
[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123411246
[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123747330
[4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123534770
[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,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 90270762
[4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123252826
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460507
[4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123387599
[(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121460376
[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
[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 90270597

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 123441072) is [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)NC2CCCC(CCC(C)C)C(Oc3ccccc3)C(C)OC2=O)c1OCOC(=O)C(C)C.
What is the InChIKey of [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The InChIKey is PWAZJJVSCIIRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-20(2)15-16-23-11-10-14-25(32(37)41-22(5)28(23)42-24-12-8-7-9-13-24)34-30(35)27-29(26(38-6)17-18-33-27)39-19-40-31(36)21(3)4/h7-9,12-13,17-18,20-23,25,28H,10-11,14-16,19H2,1-6H3,(H,34,35).
What are the key properties of [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 584.71 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 123441072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).