methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate

C27H28N2O2 — CID 102090086

IUPACmethyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C27H28N2O2/c1-18-9-13-20(14-10-18)23-17-24(28-22-7-5-4-6-8-22)25(27(30)31-3)26(29-23)21-15-11-19(2)12-16-21/h4-16,23,26,28-29H,17H2,1-3H3/t23-,26+/m0/s1
InChIKeyBPJROTNFDJKMRW-JYFHCDHNSA-N
MW412.53 g/mol
LogP5.62
Rot. Bonds5

About methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate

methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (PubChem CID 102090086) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
PubChem CID102090086
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namemethyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C27H28N2O2/c1-18-9-13-20(14-10-18)23-17-24(28-22-7-5-4-6-8-22)25(27(30)31-3)26(29-23)21-15-11-19(2)12-16-21/h4-16,23,26,28-29H,17H2,1-3H3/t23-,26+/m0/s1
InChIKeyBPJROTNFDJKMRW-JYFHCDHNSA-N
XLogP5.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (CID 102090086) is methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(C)cc2)N[C@@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The InChIKey is BPJROTNFDJKMRW-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-18-9-13-20(14-10-18)23-17-24(28-22-7-5-4-6-8-22)25(27(30)31-3)26(29-23)21-15-11-19(2)12-16-21/h4-16,23,26,28-29H,17H2,1-3H3/t23-,26+/m0/s1.
What are the key properties of methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 102090086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).