3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

C47H62N10O3S — CID 164864419

About 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (PubChem CID 164864419) has the molecular formula C47H62N10O3S and a molecular weight of 847.15 g/mol. Its IUPAC name is 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
• PubChem CID: 164864419
• Molecular Formula: C47H62N10O3S
• Molecular Weight: 847.15 g/mol
• Exact Mass: 846.47
• IUPAC Name: 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(OCCN(C)CCCCCCN)C[C@](C)(C3)C[C@](C)(C4)C5)c2C)c(C(=O)O)n1
• InChI: InChI=1S/C47H62N10O3S/c1-31-33-13-12-20-56(41(33)54-53-40(31)52-43-50-36-14-8-9-15-37(36)61-43)38-17-16-34(39(51-38)42(58)59)35-23-49-57(32(35)2)30-46-25-44(3)24-45(4,26-46)28-47(27-44,29-46)60-22-21-55(5)19-11-7-6-10-18-48/h8-9,14-17,23H,6-7,10-13,18-22,24-30,48H2,1-5H3,(H,58,59)(H,50,52,53)/t44-,45+,46?,47?
• InChIKey: KXODOLHMJSZIBX-AFNQHWGGSA-N
• XLogP: 9.07
• TPSA: 160.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.15
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
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 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (CID 164864419) is 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(OCCN(C)CCCCCCN)C[C@](C)(C3)C[C@](C)(C4)C5)c2C)c(C(=O)O)n1.

What is the InChIKey of 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The InChIKey is KXODOLHMJSZIBX-AFNQHWGGSA-N. The full InChI is InChI=1S/C47H62N10O3S/c1-31-33-13-12-20-56(41(33)54-53-40(31)52-43-50-36-14-8-9-15-37(36)61-43)38-17-16-34(39(51-38)42(58)59)35-23-49-57(32(35)2)30-46-25-44(3)24-45(4,26-46)28-47(27-44,29-46)60-22-21-55(5)19-11-7-6-10-18-48/h8-9,14-17,23H,6-7,10-13,18-22,24-30,48H2,1-5H3,(H,58,59)(H,50,52,53)/t44-,45+,46?,47?.

What are the key properties of 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid has a molecular weight of 847.15 g/mol, XLogP of 9.07, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164864419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).