dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate

C25H30N2O8 — CID 118411497

IUPACdimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c2ccccc2)nc1C(=O)OC
InChIInChI=1S/C25H30N2O8/c1-24(2,3)34-22(30)27(23(31)35-25(4,5)6)17-14-16(20(28)32-7)19(21(29)33-8)26-18(17)15-12-10-9-11-13-15/h9-14H,1-8H3
InChIKeyIMBYRFNKIHODCS-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.00
Rot. Bonds4

About dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate

dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate (PubChem CID 118411497) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate
PubChem CID118411497
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Namedimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c2ccccc2)nc1C(=O)OC
InChIInChI=1S/C25H30N2O8/c1-24(2,3)34-22(30)27(23(31)35-25(4,5)6)17-14-16(20(28)32-7)19(21(29)33-8)26-18(17)15-12-10-9-11-13-15/h9-14H,1-8H3
InChIKeyIMBYRFNKIHODCS-UHFFFAOYSA-N
XLogP5.00
TPSA121.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Dimethyl Quinoline-2,3-dicarboxylate
CID 11010215
Dimethyl 6-methylpyridine-2,3-dicarboxylate
CID 13345309
Dimethyl 1-(4-fluorophenyl)-5-phenyl-1h-pyrrole-2,3-dicarboxylate
CID 101507251
Dimethyl 6-phenylpyridine-2,5-dicarboxylate
CID 13598316
Triethyl 4-phenylpyridine-2,3,6-tricarboxylate
CID 14469072
dimethyl 5-oxo-6H-benzo[f][1,7]naphthyridine-2,3-dicarboxylate
CID 14641112
Dimethyl 6-methyl-5-oxobenzo[f][1,7]naphthyridine-2,3-dicarboxylate
CID 14641121
1-O-tert-butyl 2-O,3-O-dimethyl indole-1,2,3-tricarboxylate
CID 138978638
Dimethyl 6-phenylpyridine-2,3-dicarboxylate
CID 13345303
2-Phenylethyl 6-(dimethylcarbamoyl)-2-methylpyridine-3-carboxylate
CID 72023210
3-Amino-6-fluoro-4,5-diethoxycarbonyl-2-phenylpyridine
CID 15289698
Dimethyl 6-(4-fluorophenyl)pyridine-2,3-dicarboxylate
CID 122460979

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate (CID 118411497) is dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate is COC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c2ccccc2)nc1C(=O)OC.
What is the InChIKey of dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate?
The InChIKey is IMBYRFNKIHODCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-24(2,3)34-22(30)27(23(31)35-25(4,5)6)17-14-16(20(28)32-7)19(21(29)33-8)26-18(17)15-12-10-9-11-13-15/h9-14H,1-8H3.
What are the key properties of dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate?
dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 118411497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).