[4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate

C29H38N2O9 — CID 123231130

IUPAC[4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate
SMILESCCCOC1CCCC(NC(=O)c2nccc(OC)c2OC(=O)CCOC)C(=O)OC(C)C1Oc1ccccc1
InChIInChI=1S/C29H38N2O9/c1-5-17-37-23-13-9-12-21(29(34)38-19(2)26(23)39-20-10-7-6-8-11-20)31-28(33)25-27(22(36-4)14-16-30-25)40-24(32)15-18-35-3/h6-8,10-11,14,16,19,21,23,26H,5,9,12-13,15,17-18H2,1-4H3,(H,31,33)
InChIKeyWKNYBPYZXHYMDZ-UHFFFAOYSA-N
MW558.63 g/mol
LogP3.49
Rot. Bonds12

About [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate

[4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate (PubChem CID 123231130) has the molecular formula C29H38N2O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate.

Molecular Properties

Compound Name[4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate
PubChem CID123231130
Molecular FormulaC29H38N2O9
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC Name[4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate
SMILESCCCOC1CCCC(NC(=O)c2nccc(OC)c2OC(=O)CCOC)C(=O)OC(C)C1Oc1ccccc1
InChIInChI=1S/C29H38N2O9/c1-5-17-37-23-13-9-12-21(29(34)38-19(2)26(23)39-20-10-7-6-8-11-20)31-28(33)25-27(22(36-4)14-16-30-25)40-24(32)15-18-35-3/h6-8,10-11,14,16,19,21,23,26H,5,9,12-13,15,17-18H2,1-4H3,(H,31,33)
InChIKeyWKNYBPYZXHYMDZ-UHFFFAOYSA-N
XLogP3.49
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate with MolForge

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Related Compounds

[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460507
3-hydroxy-4-methoxy-N-[9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]pyridine-2-carboxamide
CID 123654158
[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-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123329697
[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 90270762
[2-[[8-(4-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-[2-[[7-(4-fluorophenoxy)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-3-hydroxy-4-methoxypyridin-1-ium-1-yl]acetate
CID 123595125
[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123907839
[(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-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123441072
[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123411246
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123778152
[2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123993367

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate?
The IUPAC name of [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate (CID 123231130) is [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate.
What is the SMILES notation for [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate?
The canonical SMILES for [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate is CCCOC1CCCC(NC(=O)c2nccc(OC)c2OC(=O)CCOC)C(=O)OC(C)C1Oc1ccccc1.
What is the InChIKey of [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate?
The InChIKey is WKNYBPYZXHYMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O9/c1-5-17-37-23-13-9-12-21(29(34)38-19(2)26(23)39-20-10-7-6-8-11-20)31-28(33)25-27(22(36-4)14-16-30-25)40-24(32)15-18-35-3/h6-8,10-11,14,16,19,21,23,26H,5,9,12-13,15,17-18H2,1-4H3,(H,31,33).
What are the key properties of [4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate?
[4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate has a molecular weight of 558.63 g/mol, XLogP of 3.49, 12 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-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate is sourced from PubChem (CID 123231130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).