6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C45H53N9O5S — CID 167089341

About 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 167089341) has the molecular formula C45H53N9O5S and a molecular weight of 832.04 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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 167089341
• Molecular Formula: C45H53N9O5S
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.39
• IUPAC Name: 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(C)CC6(OCCN(C)CCC(=O)O)CC(C)(C3)C6(C5)C4)c2C)c(C(=O)O)n1
• InChI: InChI=1S/C45H53N9O5S/c1-27-29-9-8-15-53(38(29)51-50-37(27)49-40-47-32-10-6-7-11-33(32)60-40)34-13-12-30(36(48-34)39(57)58)31-19-46-54(28(31)2)26-43-20-41(3)21-44(25-43)42(4,23-43)24-45(44,22-41)59-18-17-52(5)16-14-35(55)56/h6-7,10-13,19H,8-9,14-18,20-26H2,1-5H3,(H,55,56)(H,57,58)(H,47,49,50)
• InChIKey: DTLBVMQWORIZKG-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 171.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 167089341) is 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(C)CC6(OCCN(C)CCC(=O)O)CC(C)(C3)C6(C5)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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is DTLBVMQWORIZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O5S/c1-27-29-9-8-15-53(38(29)51-50-37(27)49-40-47-32-10-6-7-11-33(32)60-40)34-13-12-30(36(48-34)39(57)58)31-19-46-54(28(31)2)26-43-20-41(3)21-44(25-43)42(4,23-43)24-45(44,22-41)59-18-17-52(5)16-14-35(55)56/h6-7,10-13,19H,8-9,14-18,20-26H2,1-5H3,(H,55,56)(H,57,58)(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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 832.04 g/mol, XLogP of 8.03, 14 rotatable bonds, 3 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-[[5-[2-[2-carboxyethyl(methyl)amino]ethoxy]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167089341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).