methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

C33H30Br2N2O2 — CID 25135721

About methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 25135721) has the molecular formula C33H30Br2N2O2 and a molecular weight of 646.42 g/mol. Its IUPAC name is methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• PubChem CID: 25135721
• Molecular Formula: C33H30Br2N2O2
• Molecular Weight: 646.42 g/mol
• Exact Mass: 644.07
• IUPAC Name: methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• SMILES: COC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C33H30Br2N2O2/c1-21-4-8-23(9-5-21)30-20-29(36-27-16-12-25(34)13-17-27)31(33(38)39-3)32(24-10-6-22(2)7-11-24)37(30)28-18-14-26(35)15-19-28/h4-19,30,32,36H,20H2,1-3H3/t30-,32+/m0/s1
• InChIKey: BKQAIFRKWCWTHE-XDFJSJKPSA-N
• XLogP: 9.06
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.42
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The IUPAC name of methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 25135721) is methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

What is the SMILES notation for methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The canonical SMILES for methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@H](c2ccc(C)cc2)N(c2ccc(Br)cc2)[C@@H]1c1ccc(C)cc1.

What is the InChIKey of methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

The InChIKey is BKQAIFRKWCWTHE-XDFJSJKPSA-N. The full InChI is InChI=1S/C33H30Br2N2O2/c1-21-4-8-23(9-5-21)30-20-29(36-27-16-12-25(34)13-17-27)31(33(38)39-3)32(24-10-6-22(2)7-11-24)37(30)28-18-14-26(35)15-19-28/h4-19,30,32,36H,20H2,1-3H3/t30-,32+/m0/s1.

What are the key properties of methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 646.42 g/mol, XLogP of 9.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 25135721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).