7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid

C49H48N9O5S+ — CID 176618412

About 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 176618412) has the molecular formula C49H48N9O5S+ and a molecular weight of 875.05 g/mol. Its IUPAC name is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid
• PubChem CID: 176618412
• Molecular Formula: C49H48N9O5S+
• Molecular Weight: 875.05 g/mol
• Exact Mass: 874.35
• IUPAC Name: 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid
• SMILES: Cc1c(-c2ccn3c(Nc4ccc([N+]5=CCN(C(=O)OCc6ccccc6)CC5)cc4C(=O)Nc4nc5ccccc5s4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C49H47N9O5S/c1-30-38(26-51-58(30)29-49-23-32-19-33(24-49)21-34(20-32)25-49)36-13-14-57-42(27-50-44(57)43(36)46(60)61)52-39-12-11-35(22-37(39)45(59)54-47-53-40-9-5-6-10-41(40)64-47)55-15-17-56(18-16-55)48(62)63-28-31-7-3-2-4-8-31/h2-15,22,26-27,32-34H,16-21,23-25,28-29H2,1H3,(H2-,52,53,54,59,60,61)/p+1
• InChIKey: YOEFUMGNXJWGEW-UHFFFAOYSA-O
• XLogP: 9.39
• TPSA: 158.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.05
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid?

The IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 176618412) is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid.

What is the SMILES notation for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid?

The canonical SMILES for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid is Cc1c(-c2ccn3c(Nc4ccc([N+]5=CCN(C(=O)OCc6ccccc6)CC5)cc4C(=O)Nc4nc5ccccc5s4)cnc3c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid?

The InChIKey is YOEFUMGNXJWGEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H47N9O5S/c1-30-38(26-51-58(30)29-49-23-32-19-33(24-49)21-34(20-32)25-49)36-13-14-57-42(27-50-44(57)43(36)46(60)61)52-39-12-11-35(22-37(39)45(59)54-47-53-40-9-5-6-10-41(40)64-47)55-15-17-56(18-16-55)48(62)63-28-31-7-3-2-4-8-31/h2-15,22,26-27,32-34H,16-21,23-25,28-29H2,1H3,(H2-,52,53,54,59,60,61)/p+1.

What are the key properties of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid?

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 875.05 g/mol, XLogP of 9.39, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 176618412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).