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

C48H61N9O4S — CID 176767560

About 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 176767560) has the molecular formula C48H61N9O4S and a molecular weight of 860.14 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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 176767560
• Molecular Formula: C48H61N9O4S
• Molecular Weight: 860.14 g/mol
• Exact Mass: 859.46
• IUPAC Name: 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CC(=O)CCCCCN(C)CCOC12CC3(Cn4ncc(-c5ccc(N6CCCc7c6nnc(Nc6nc8ccccc8s6)c7C)nc5C(=O)O)c4C)C[C@@](C)(C1)C[C@](C)(C3)C2
• InChI: InChI=1S/C48H61N9O4S/c1-31(58)13-8-7-11-19-55(6)21-22-61-48-27-45(4)24-46(5,28-48)26-47(25-45,29-48)30-57-33(3)36(23-49-57)35-17-18-39(51-40(35)43(59)60)56-20-12-14-34-32(2)41(53-54-42(34)56)52-44-50-37-15-9-10-16-38(37)62-44/h9-10,15-18,23H,7-8,11-14,19-22,24-30H2,1-6H3,(H,59,60)(H,50,52,53)/t45-,46+,47?,48?
• InChIKey: PVZHKPSWOGSVCJ-UJYZZLLRSA-N
• XLogP: 9.70
• TPSA: 151.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.14
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 176767560) is 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CC(=O)CCCCCN(C)CCOC12CC3(Cn4ncc(-c5ccc(N6CCCc7c6nnc(Nc6nc8ccccc8s6)c7C)nc5C(=O)O)c4C)C[C@@](C)(C1)C[C@](C)(C3)C2.

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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is PVZHKPSWOGSVCJ-UJYZZLLRSA-N. The full InChI is InChI=1S/C48H61N9O4S/c1-31(58)13-8-7-11-19-55(6)21-22-61-48-27-45(4)24-46(5,28-48)26-47(25-45,29-48)30-57-33(3)36(23-49-57)35-17-18-39(51-40(35)43(59)60)56-20-12-14-34-32(2)41(53-54-42(34)56)52-44-50-37-15-9-10-16-38(37)62-44/h9-10,15-18,23H,7-8,11-14,19-22,24-30H2,1-6H3,(H,59,60)(H,50,52,53)/t45-,46+,47?,48?.

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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 860.14 g/mol, XLogP of 9.70, 17 rotatable bonds, 2 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-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176767560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).