tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate

C38H31NO8 — CID 126657451

IUPACtetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
SMILESCc1nc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C38H31NO8/c1-26-31(35(40)44-22-27-14-6-2-7-15-27)32(36(41)45-23-28-16-8-3-9-17-28)33(37(42)46-24-29-18-10-4-11-19-29)34(39-26)38(43)47-25-30-20-12-5-13-21-30/h2-21H,22-25H2,1H3
InChIKeyGDVDLIGGFFFHHT-UHFFFAOYSA-N
MW629.67 g/mol
LogP6.82
Rot. Bonds12

About tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate

tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate (PubChem CID 126657451) has the molecular formula C38H31NO8 and a molecular weight of 629.67 g/mol. Its IUPAC name is tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
PubChem CID126657451
Molecular FormulaC38H31NO8
Molecular Weight629.67 g/mol
Exact Mass629.20
IUPAC Nametetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
SMILESCc1nc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C38H31NO8/c1-26-31(35(40)44-22-27-14-6-2-7-15-27)32(36(41)45-23-28-16-8-3-9-17-28)33(37(42)46-24-29-18-10-4-11-19-29)34(39-26)38(43)47-25-30-20-12-5-13-21-30/h2-21H,22-25H2,1H3
InChIKeyGDVDLIGGFFFHHT-UHFFFAOYSA-N
XLogP6.82
TPSA118.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 56.82
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

tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
CID 86747625
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
CID 134511478
benzyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate
CID 178173657
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl 4,5-bis(ethenyl)-6-methylpyridazine-3-carboxylate
CID 134553199

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate?
The IUPAC name of tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate (CID 126657451) is tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate?
The canonical SMILES for tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate is Cc1nc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C(=O)OCc1ccccc1.
What is the InChIKey of tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate?
The InChIKey is GDVDLIGGFFFHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO8/c1-26-31(35(40)44-22-27-14-6-2-7-15-27)32(36(41)45-23-28-16-8-3-9-17-28)33(37(42)46-24-29-18-10-4-11-19-29)34(39-26)38(43)47-25-30-20-12-5-13-21-30/h2-21H,22-25H2,1H3.
What are the key properties of tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate?
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate has a molecular weight of 629.67 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate is sourced from PubChem (CID 126657451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).