3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide

C52H67N11O4S — CID 164864194

About 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide

3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide (PubChem CID 164864194) has the molecular formula C52H67N11O4S and a molecular weight of 942.25 g/mol. Its IUPAC name is 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide.

Molecular Properties

• Compound Name: 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide
• PubChem CID: 164864194
• Molecular Formula: C52H67N11O4S
• Molecular Weight: 942.25 g/mol
• Exact Mass: 941.51
• IUPAC Name: 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)c(C(=O)N2CCC(OCCC(N)=O)CC2)n1
• InChI: InChI=1S/C52H67N11O4S/c1-34-37-10-9-20-62(46(37)59-58-45(34)57-48-55-40-11-5-6-12-41(40)68-48)43-14-13-38(44(56-43)47(65)61-21-15-36(16-22-61)66-24-17-42(53)64)39-26-54-63(35(39)2)33-51-28-49(3)27-50(4,29-51)31-52(30-49,32-51)67-25-23-60-18-7-8-19-60/h5-6,11-14,26,36H,7-10,15-25,27-33H2,1-4H3,(H2,53,64)(H,55,57,58)
• InChIKey: BZVDZXOPLQTLIJ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 169.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.25
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide?

The IUPAC name of 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide (CID 164864194) is 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide.

What is the SMILES notation for 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide?

The canonical SMILES for 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)c(C(=O)N2CCC(OCCC(N)=O)CC2)n1.

What is the InChIKey of 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide?

The InChIKey is BZVDZXOPLQTLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67N11O4S/c1-34-37-10-9-20-62(46(37)59-58-45(34)57-48-55-40-11-5-6-12-41(40)68-48)43-14-13-38(44(56-43)47(65)61-21-15-36(16-22-61)66-24-17-42(53)64)39-26-54-63(35(39)2)33-51-28-49(3)27-50(4,29-51)31-52(30-49,32-51)67-25-23-60-18-7-8-19-60/h5-6,11-14,26,36H,7-10,15-25,27-33H2,1-4H3,(H2,53,64)(H,55,57,58).

What are the key properties of 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide?

3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide has a molecular weight of 942.25 g/mol, XLogP of 8.52, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanamide is sourced from PubChem (CID 164864194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).