adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate

C37H40BrN4O8+ — CID 157453023

About adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate

adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate (PubChem CID 157453023) has the molecular formula C37H40BrN4O8+ and a molecular weight of 748.65 g/mol. Its IUPAC name is adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate.

Molecular Properties

• Compound Name: adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate
• PubChem CID: 157453023
• Molecular Formula: C37H40BrN4O8+
• Molecular Weight: 748.65 g/mol
• Exact Mass: 747.20
• IUPAC Name: adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate
• SMILES: CC(=O)C1=CN=[C+]C1.COC(=O)C1=CN=C(c2ccc(C(C)=O)cn2)C1.COC(=O)c1ccc(Br)nc1.O=C(O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C13H12N2O3.C11H16O2.C7H6BrNO2.C6H6NO/c1-8(16)9-3-4-11(14-6-9)12-5-10(7-15-12)13(17)18-2;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-11-7(10)5-2-3-6(8)9-4-5;1-5(8)6-2-3-7-4-6/h3-4,6-7H,5H2,1-2H3;7-9H,1-6H2,(H,12,13);2-4H,1H3;4H,2H2,1H3/q;;;+1
• InChIKey: BTACCFKADSRSPI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 174.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.65
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate?

The IUPAC name of adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate (CID 157453023) is adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate.

What is the SMILES notation for adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate?

The canonical SMILES for adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate is CC(=O)C1=CN=[C+]C1.COC(=O)C1=CN=C(c2ccc(C(C)=O)cn2)C1.COC(=O)c1ccc(Br)nc1.O=C(O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate?

The InChIKey is BTACCFKADSRSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3.C11H16O2.C7H6BrNO2.C6H6NO/c1-8(16)9-3-4-11(14-6-9)12-5-10(7-15-12)13(17)18-2;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-11-7(10)5-2-3-6(8)9-4-5;1-5(8)6-2-3-7-4-6/h3-4,6-7H,5H2,1-2H3;7-9H,1-6H2,(H,12,13);2-4H,1H3;4H,2H2,1H3/q;;;+1.

What are the key properties of adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate?

adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate has a molecular weight of 748.65 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for adamantane-1-carboxylic acid;1-(2,3-dihydropyrrol-2-ylium-4-yl)ethanone;methyl 2-(5-acetyl-2-pyridinyl)-3H-pyrrole-4-carboxylate;methyl 6-bromopyridine-3-carboxylate is sourced from PubChem (CID 157453023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).