6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[5-[2-[3-carboxypropyl(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

C46H55N9O5S — CID 170595600

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-[3-carboxypropyl(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-[3-carboxypropyl(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 170595600) has the molecular formula C46H55N9O5S and a molecular weight of 846.07 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-[3-carboxypropyl(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-[3-carboxypropyl(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: 170595600
• Molecular Formula: C46H55N9O5S
• Molecular Weight: 846.07 g/mol
• Exact Mass: 845.40
• IUPAC Name: 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[5-[2-[3-carboxypropyl(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)CCCC(=O)O)CC(C)(C3)C6(C5)C4)c2C)c(C(=O)O)n1
• InChI: InChI=1S/C46H55N9O5S/c1-28-30-10-8-17-54(39(30)52-51-38(28)50-41-48-33-11-6-7-12-34(33)61-41)35-15-14-31(37(49-35)40(58)59)32-20-47-55(29(32)2)27-44-21-42(3)22-45(26-44)43(4,24-44)25-46(45,23-42)60-19-18-53(5)16-9-13-36(56)57/h6-7,11-12,14-15,20H,8-10,13,16-19,21-27H2,1-5H3,(H,56,57)(H,58,59)(H,48,50,51)
• InChIKey: ICNMVQHAQWBMOP-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 171.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.07
LogP ≤ 5	8.42
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-[3-carboxypropyl(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-[3-carboxypropyl(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 170595600) 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-[3-carboxypropyl(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-[3-carboxypropyl(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-[3-carboxypropyl(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)CCCC(=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-[3-carboxypropyl(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 ICNMVQHAQWBMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N9O5S/c1-28-30-10-8-17-54(39(30)52-51-38(28)50-41-48-33-11-6-7-12-34(33)61-41)35-15-14-31(37(49-35)40(58)59)32-20-47-55(29(32)2)27-44-21-42(3)22-45(26-44)43(4,24-44)25-46(45,23-42)60-19-18-53(5)16-9-13-36(56)57/h6-7,11-12,14-15,20H,8-10,13,16-19,21-27H2,1-5H3,(H,56,57)(H,58,59)(H,48,50,51).

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-[3-carboxypropyl(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-[3-carboxypropyl(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 846.07 g/mol, XLogP of 8.42, 15 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-[3-carboxypropyl(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 170595600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).