diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide

C26H35BrN2O6 — CID 67904820

About diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide

diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide (PubChem CID 67904820) has the molecular formula C26H35BrN2O6 and a molecular weight of 551.48 g/mol. Its IUPAC name is diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide.

Molecular Properties

• Compound Name: diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide
• PubChem CID: 67904820
• Molecular Formula: C26H35BrN2O6
• Molecular Weight: 551.48 g/mol
• Exact Mass: 550.17
• IUPAC Name: diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide
• SMILES: Br.CCOC(=O)C1=C(C)NC(CN)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34N2O6.BrH/c1-7-32-24(30)21-16(3)28-19(15-27)23(25(31)33-8-2)22(21)18-12-10-9-11-17(18)13-14-20(29)34-26(4,5)6;/h9-14,22,28H,7-8,15,27H2,1-6H3;1H
• InChIKey: RNGPXRMHAWAKOG-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 116.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide?

The IUPAC name of diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide (CID 67904820) is diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide.

What is the SMILES notation for diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide?

The canonical SMILES for diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide is Br.CCOC(=O)C1=C(C)NC(CN)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C.

What is the InChIKey of diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide?

The InChIKey is RNGPXRMHAWAKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6.BrH/c1-7-32-24(30)21-16(3)28-19(15-27)23(25(31)33-8-2)22(21)18-12-10-9-11-17(18)13-14-20(29)34-26(4,5)6;/h9-14,22,28H,7-8,15,27H2,1-6H3;1H.

What are the key properties of diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide?

diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide has a molecular weight of 551.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide is sourced from PubChem (CID 67904820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).