(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene

C33H46N2O9 — CID 145115397

IUPAC(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene
SMILESCCC(=O)O[C@@H](C)CCOCc1ccccc1.CCOCC(=O)OCOc1c(OC)ccnc1C(N)=O.Cc1ccccc1.[H][H]
InChIInChI=1S/C14H20O3.C12H16N2O6.C7H8.H2/c1-3-14(15)17-12(2)9-10-16-11-13-7-5-4-6-8-13;1-3-18-6-9(15)19-7-20-11-8(17-2)4-5-14-10(11)12(13)16;1-7-5-3-2-4-6-7;/h4-8,12H,3,9-11H2,1-2H3;4-5H,3,6-7H2,1-2H3,(H2,13,16);2-6H,1H3;1H/t12-;;;/m0.../s1
InChIKeyZWUWQMNNJPWMAQ-JNQXMBDASA-N
MW614.74 g/mol
LogP5.28
Rot. Bonds15

About (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene

(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene (PubChem CID 145115397) has the molecular formula C33H46N2O9 and a molecular weight of 614.74 g/mol. Its IUPAC name is (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene.

Molecular Properties

Compound Name(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene
PubChem CID145115397
Molecular FormulaC33H46N2O9
Molecular Weight614.74 g/mol
Exact Mass614.32
IUPAC Name(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene
SMILESCCC(=O)O[C@@H](C)CCOCc1ccccc1.CCOCC(=O)OCOc1c(OC)ccnc1C(N)=O.Cc1ccccc1.[H][H]
InChIInChI=1S/C14H20O3.C12H16N2O6.C7H8.H2/c1-3-14(15)17-12(2)9-10-16-11-13-7-5-4-6-8-13;1-3-18-6-9(15)19-7-20-11-8(17-2)4-5-14-10(11)12(13)16;1-7-5-3-2-4-6-7;/h4-8,12H,3,9-11H2,1-2H3;4-5H,3,6-7H2,1-2H3,(H2,13,16);2-6H,1H3;1H/t12-;;;/m0.../s1
InChIKeyZWUWQMNNJPWMAQ-JNQXMBDASA-N
XLogP5.28
TPSA145.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.28
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'}

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Related Compounds

2-benzyl-1-methoxy-4-methylbenzene;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;molecular hydrogen;[(2S)-4-propoxybutan-2-yl] propanoate
CID 145115294
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-fluoro-4-methylbenzene;(4-methoxy-4-methylpentan-2-yl) propanoate
CID 145115148
4-(cyclopropylmethoxy)butan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide;1-methoxy-4-methylbenzene
CID 145115167
butane;3-hydroxy-4-methoxypyridine-2-carboxamide;1-phenylpropan-2-yl propanoate
CID 145115424
4-fluorophenol;3-hydroxy-4-methoxypyridine-2-carboxamide;1-(4-methylphenyl)propan-2-yl propanoate
CID 145115616
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;1-fluoro-3-methylbenzene;1-(4-fluorophenyl)propan-2-yl propanoate
CID 145114250
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate
CID 145114247
[(2S)-1-phenylmethoxypropan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 162254495
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;1-cyclopentylpropan-2-yl propanoate;2-methylpropan-1-ol
CID 145114784
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;2-(4-methylphenoxy)propyl propanoate;propane
CID 145115516
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;3-fluorophenol;1-phenylpropan-2-yl 3-phenylpropanoate
CID 145115673
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;2,5-difluorophenol;4-methylpentan-2-yl propanoate
CID 145114555

Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene?
The IUPAC name of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene (CID 145115397) is (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene.
What is the SMILES notation for (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene?
The canonical SMILES for (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene is CCC(=O)O[C@@H](C)CCOCc1ccccc1.CCOCC(=O)OCOc1c(OC)ccnc1C(N)=O.Cc1ccccc1.[H][H].
What is the InChIKey of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene?
The InChIKey is ZWUWQMNNJPWMAQ-JNQXMBDASA-N. The full InChI is InChI=1S/C14H20O3.C12H16N2O6.C7H8.H2/c1-3-14(15)17-12(2)9-10-16-11-13-7-5-4-6-8-13;1-3-18-6-9(15)19-7-20-11-8(17-2)4-5-14-10(11)12(13)16;1-7-5-3-2-4-6-7;/h4-8,12H,3,9-11H2,1-2H3;4-5H,3,6-7H2,1-2H3,(H2,13,16);2-6H,1H3;1H/t12-;;;/m0.../s1.
What are the key properties of (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene?
(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene has a molecular weight of 614.74 g/mol, XLogP of 5.28, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-ethoxyacetate;molecular hydrogen;[(2S)-4-phenylmethoxybutan-2-yl] propanoate;toluene is sourced from PubChem (CID 145115397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).