tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate

C27H27NO8 — CID 9499924

IUPACtetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](CCc2ccccc2)N(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C27H27NO8/c1-33-24(29)20-19(16-15-17-11-7-5-8-12-17)28(18-13-9-6-10-14-18)23(27(32)36-4)22(26(31)35-3)21(20)25(30)34-2/h5-14,19H,15-16H2,1-4H3/t19-/m0/s1
InChIKeyHEZMXIHXANXHGO-IBGZPJMESA-N
MW493.51 g/mol
LogP2.75
Rot. Bonds8

About tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate

tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate (PubChem CID 9499924) has the molecular formula C27H27NO8 and a molecular weight of 493.51 g/mol. Its IUPAC name is tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate
PubChem CID9499924
Molecular FormulaC27H27NO8
Molecular Weight493.51 g/mol
Exact Mass493.17
IUPAC Nametetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](CCc2ccccc2)N(c2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C27H27NO8/c1-33-24(29)20-19(16-15-17-11-7-5-8-12-17)28(18-13-9-6-10-14-18)23(27(32)36-4)22(26(31)35-3)21(20)25(30)34-2/h5-14,19H,15-16H2,1-4H3/t19-/m0/s1
InChIKeyHEZMXIHXANXHGO-IBGZPJMESA-N
XLogP2.75
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 52.75
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

11BH-Pyrido(2,1-A)isoquinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3111000
2(5H)Furanone, 3-benzyl-4-(N-(2-(dimethylamino)ethyl)-N-phenylamino)-
CID 54127
Carbanilic acid, N-(alpha-carboxybenzyl)-, dimethyl ester
CID 3068544
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875
ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483891
Diethyl 1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 266397
ethyl (2S,3R)-2-methyl-1,3-diphenylaziridine-2-carboxylate
CID 11022342
ethyl 1,4-diphenyl-2-propyl-4H-pyridine-3-carboxylate
CID 101152100
ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate
CID 15557219
ethyl (2R,3S)-1,3-diphenylaziridine-2-carboxylate
CID 40492837
Methyl 2,3-diphenyl-3,6-dihydro-2H-1,2-oxazine-4-carboxylate
CID 370851

Frequently Asked Questions

What is the IUPAC name of tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate?
The IUPAC name of tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate (CID 9499924) is tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](CCc2ccccc2)N(c2ccccc2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate?
The InChIKey is HEZMXIHXANXHGO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27NO8/c1-33-24(29)20-19(16-15-17-11-7-5-8-12-17)28(18-13-9-6-10-14-18)23(27(32)36-4)22(26(31)35-3)21(20)25(30)34-2/h5-14,19H,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate?
tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate has a molecular weight of 493.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (2S)-1-phenyl-2-(2-phenylethyl)-2H-pyridine-3,4,5,6-tetracarboxylate is sourced from PubChem (CID 9499924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).