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

C33H30Br2N2O4 — CID 122183202

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

methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 122183202) has the molecular formula C33H30Br2N2O4 and a molecular weight of 678.42 g/mol. Its IUPAC name is methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• PubChem CID: 122183202
• Molecular Formula: C33H30Br2N2O4
• Molecular Weight: 678.42 g/mol
• Exact Mass: 676.06
• IUPAC Name: methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
• SMILES: COC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@H](c2ccc(OC)cc2)N(c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C33H30Br2N2O4/c1-39-27-16-4-21(5-17-27)30-20-29(36-25-12-8-23(34)9-13-25)31(33(38)41-3)32(22-6-18-28(40-2)19-7-22)37(30)26-14-10-24(35)11-15-26/h4-19,30,32,36H,20H2,1-3H3/t30-,32+/m0/s1
• InChIKey: OLHQFUFHPLFADP-XDFJSJKPSA-N
• XLogP: 8.46
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.42
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 122183202) is methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-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-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

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

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

The InChIKey is OLHQFUFHPLFADP-XDFJSJKPSA-N. The full InChI is InChI=1S/C33H30Br2N2O4/c1-39-27-16-4-21(5-17-27)30-20-29(36-25-12-8-23(34)9-13-25)31(33(38)41-3)32(22-6-18-28(40-2)19-7-22)37(30)26-14-10-24(35)11-15-26/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-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?

methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 678.42 g/mol, XLogP of 8.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 122183202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).