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

C32H44N2O9 — CID 123329697

IUPAC[4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCCCCCOC1C(C)OC(=O)C(NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)CCCC1Oc1ccccc1
InChIInChI=1S/C32H44N2O9/c1-6-7-11-19-39-28-22(4)42-32(37)24(15-12-16-26(28)43-23-13-9-8-10-14-23)34-30(35)27-29(25(38-5)17-18-33-27)40-20-41-31(36)21(2)3/h8-10,13-14,17-18,21-22,24,26,28H,6-7,11-12,15-16,19-20H2,1-5H3,(H,34,35)
InChIKeyGDHUDYOFMDFTHP-UHFFFAOYSA-N
MW600.71 g/mol
LogP4.86
Rot. Bonds14

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

[4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 123329697) has the molecular formula C32H44N2O9 and a molecular weight of 600.71 g/mol. Its IUPAC name is [4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
PubChem CID123329697
Molecular FormulaC32H44N2O9
Molecular Weight600.71 g/mol
Exact Mass600.30
IUPAC Name[4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCCCCCOC1C(C)OC(=O)C(NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)CCCC1Oc1ccccc1
InChIInChI=1S/C32H44N2O9/c1-6-7-11-19-39-28-22(4)42-32(37)24(15-12-16-26(28)43-23-13-9-8-10-14-23)34-30(35)27-29(25(38-5)17-18-33-27)40-20-41-31(36)21(2)3/h8-10,13-14,17-18,21-22,24,26,28H,6-7,11-12,15-16,19-20H2,1-5H3,(H,34,35)
InChIKeyGDHUDYOFMDFTHP-UHFFFAOYSA-N
XLogP4.86
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 90270762
[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,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
[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,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460507
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 144662495
[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-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123461376
[2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123735470
[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123747330
[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 90270748

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 123329697) is [4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is CCCCCOC1C(C)OC(=O)C(NC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)CCCC1Oc1ccccc1.
What is the InChIKey of [4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The InChIKey is GDHUDYOFMDFTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O9/c1-6-7-11-19-39-28-22(4)42-32(37)24(15-12-16-26(28)43-23-13-9-8-10-14-23)34-30(35)27-29(25(38-5)17-18-33-27)40-20-41-31(36)21(2)3/h8-10,13-14,17-18,21-22,24,26,28H,6-7,11-12,15-16,19-20H2,1-5H3,(H,34,35).
What are the key properties of [4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
[4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 600.71 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 123329697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).