6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C44H55N9O5S — CID 167089269

About 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 167089269) has the molecular formula C44H55N9O5S and a molecular weight of 822.05 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 167089269
• Molecular Formula: C44H55N9O5S
• Molecular Weight: 822.05 g/mol
• Exact Mass: 821.40
• IUPAC Name: 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CCCC3(C)CC4(C)CCCC(OCCNCCC(=O)O)(C3)C4)c2C)c(C(=O)O)n1
• InChI: InChI=1S/C44H55N9O5S/c1-28-30-10-7-21-52(39(30)51-50-38(28)49-41-47-33-11-5-6-12-34(33)59-41)35-14-13-31(37(48-35)40(56)57)32-24-46-53(29(32)2)22-9-17-43(4)25-42(3)16-8-18-44(26-42,27-43)58-23-20-45-19-15-36(54)55/h5-6,11-14,24,45H,7-10,15-23,25-27H2,1-4H3,(H,54,55)(H,56,57)(H,47,49,50)
• InChIKey: ZASKJUWXSTZAQN-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 180.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.05
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 167089269) is 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CCCC3(C)CC4(C)CCCC(OCCNCCC(=O)O)(C3)C4)c2C)c(C(=O)O)n1.

What is the InChIKey of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is ZASKJUWXSTZAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N9O5S/c1-28-30-10-7-21-52(39(30)51-50-38(28)49-41-47-33-11-5-6-12-34(33)59-41)35-14-13-31(37(48-35)40(56)57)32-24-46-53(29(32)2)22-9-17-43(4)25-42(3)16-8-18-44(26-42,27-43)58-23-20-45-19-15-36(54)55/h5-6,11-14,24,45H,7-10,15-23,25-27H2,1-4H3,(H,54,55)(H,56,57)(H,47,49,50).

What are the key properties of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 822.05 g/mol, XLogP of 8.47, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[3-[1-[2-(2-carboxyethylamino)ethoxy]-3,5-dimethyl-3-bicyclo[3.3.1]nonanyl]propyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167089269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).