prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C35H34N2O2 — CID 25135966

IUPACprop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(C)cc2)N(c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C35H34N2O2/c1-4-23-39-35(38)33-31(36-29-11-7-5-8-12-29)24-32(27-19-15-25(2)16-20-27)37(30-13-9-6-10-14-30)34(33)28-21-17-26(3)18-22-28/h4-22,32,34,36H,1,23-24H2,2-3H3/t32-,34+/m0/s1
InChIKeyPZOWAEUENBVOFJ-UZNNEEJFSA-N
MW514.67 g/mol
LogP8.09
Rot. Bonds8

About prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 25135966) has the molecular formula C35H34N2O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID25135966
Molecular FormulaC35H34N2O2
Molecular Weight514.67 g/mol
Exact Mass514.26
IUPAC Nameprop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(C)cc2)N(c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C35H34N2O2/c1-4-23-39-35(38)33-31(36-29-11-7-5-8-12-29)24-32(27-19-15-25(2)16-20-27)37(30-13-9-6-10-14-30)34(33)28-21-17-26(3)18-22-28/h4-22,32,34,36H,1,23-24H2,2-3H3/t32-,34+/m0/s1
InChIKeyPZOWAEUENBVOFJ-UZNNEEJFSA-N
XLogP8.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 25135966) is prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is C=CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(C)cc2)N(c2ccccc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is PZOWAEUENBVOFJ-UZNNEEJFSA-N. The full InChI is InChI=1S/C35H34N2O2/c1-4-23-39-35(38)33-31(36-29-11-7-5-8-12-29)24-32(27-19-15-25(2)16-20-27)37(30-13-9-6-10-14-30)34(33)28-21-17-26(3)18-22-28/h4-22,32,34,36H,1,23-24H2,2-3H3/t32-,34+/m0/s1.
What are the key properties of prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,6R)-4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 25135966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).