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

C45H55N9O3S — CID 170595725

About 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[5-[3-[2-hydroxyethyl(methyl)amino]propyl]-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-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 170595725) has the molecular formula C45H55N9O3S and a molecular weight of 802.06 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-[3-[2-hydroxyethyl(methyl)amino]propyl]-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-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 170595725
• Molecular Formula: C45H55N9O3S
• Molecular Weight: 802.06 g/mol
• Exact Mass: 801.41
• 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-[3-[2-hydroxyethyl(methyl)amino]propyl]-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(CCCN(C)CCO)CC(C)(C3)C6(C5)C4)c2C)c(C(=O)O)n1
• InChI: InChI=1S/C45H55N9O3S/c1-28-30-10-8-17-53(38(30)51-50-37(28)49-40-47-33-11-6-7-12-34(33)58-40)35-14-13-31(36(48-35)39(56)57)32-20-46-54(29(32)2)27-43-21-41(3)22-44(15-9-16-52(5)18-19-55)25-42(4,24-43)45(44,23-41)26-43/h6-7,11-14,20,55H,8-10,15-19,21-27H2,1-5H3,(H,56,57)(H,47,49,50)
• InChIKey: QSFITUQIWWNRHU-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 145.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.06
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[3-[2-hydroxyethyl(methyl)amino]propyl]-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-[3-[2-hydroxyethyl(methyl)amino]propyl]-3,7-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 170595725) is 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[5-[3-[2-hydroxyethyl(methyl)amino]propyl]-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-[3-[2-hydroxyethyl(methyl)amino]propyl]-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-[3-[2-hydroxyethyl(methyl)amino]propyl]-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(CCCN(C)CCO)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-[3-[2-hydroxyethyl(methyl)amino]propyl]-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 QSFITUQIWWNRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N9O3S/c1-28-30-10-8-17-53(38(30)51-50-37(28)49-40-47-33-11-6-7-12-34(33)58-40)35-14-13-31(36(48-35)39(56)57)32-20-46-54(29(32)2)27-43-21-41(3)22-44(15-9-16-52(5)18-19-55)25-42(4,24-43)45(44,23-41)26-43/h6-7,11-14,20,55H,8-10,15-19,21-27H2,1-5H3,(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-[[5-[3-[2-hydroxyethyl(methyl)amino]propyl]-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-[3-[2-hydroxyethyl(methyl)amino]propyl]-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 802.06 g/mol, XLogP of 8.56, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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-[3-[2-hydroxyethyl(methyl)amino]propyl]-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 170595725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).