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

C31H42N2O8 — CID 123387599

IUPAC[4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)NC2CCCC(OCc3ccccc3)C(CCC(C)C)C(C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C31H42N2O8/c1-20(2)14-15-24-21(3)41-31(36)25(12-9-13-26(24)38-18-23-10-7-6-8-11-23)33-30(35)28-29(40-19-39-22(4)34)27(37-5)16-17-32-28/h6-8,10-11,16-17,20-21,24-26H,9,12-15,18-19H2,1-5H3,(H,33,35)
InChIKeyNQUIRRGIOFHHEW-UHFFFAOYSA-N
MW570.68 g/mol
LogP4.84
Rot. Bonds12

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

[4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 123387599) has the molecular formula C31H42N2O8 and a molecular weight of 570.68 g/mol. Its IUPAC name is [4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name[4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
PubChem CID123387599
Molecular FormulaC31H42N2O8
Molecular Weight570.68 g/mol
Exact Mass570.29
IUPAC Name[4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)NC2CCCC(OCc3ccccc3)C(CCC(C)C)C(C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C31H42N2O8/c1-20(2)14-15-24-21(3)41-31(36)25(12-9-13-26(24)38-18-23-10-7-6-8-11-23)33-30(35)28-29(40-19-39-22(4)34)27(37-5)16-17-32-28/h6-8,10-11,16-17,20-21,24-26H,9,12-15,18-19H2,1-5H3,(H,33,35)
InChIKeyNQUIRRGIOFHHEW-UHFFFAOYSA-N
XLogP4.84
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[2-[[7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123576075
[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-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123747330
[2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123466425
[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123411246
[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123441072
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460507
[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-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 121460566

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The IUPAC name of [4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 123387599) is [4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.
What is the SMILES notation for [4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The canonical SMILES for [4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)NC2CCCC(OCc3ccccc3)C(CCC(C)C)C(C)OC2=O)c1OCOC(C)=O.
What is the InChIKey of [4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The InChIKey is NQUIRRGIOFHHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O8/c1-20(2)14-15-24-21(3)41-31(36)25(12-9-13-26(24)38-18-23-10-7-6-8-11-23)33-30(35)28-29(40-19-39-22(4)34)27(37-5)16-17-32-28/h6-8,10-11,16-17,20-21,24-26H,9,12-15,18-19H2,1-5H3,(H,33,35).
What are the key properties of [4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
[4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 570.68 g/mol, XLogP of 4.84, 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-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 123387599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).