1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one

C54H67N9O3S — CID 176767594

About 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one

1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one (PubChem CID 176767594) has the molecular formula C54H67N9O3S and a molecular weight of 922.26 g/mol. Its IUPAC name is 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one
• PubChem CID: 176767594
• Molecular Formula: C54H67N9O3S
• Molecular Weight: 922.26 g/mol
• Exact Mass: 921.51
• IUPAC Name: 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one
• SMILES: CC(=O)CC1CC2(C1)CC(C(=O)c1nc(N3CCCc4c3nnc(Nc3nc5ccccc5s3)c4C)ccc1-c1cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c1C)C2
• InChI: InChI=1S/C54H67N9O3S/c1-34(64)21-37-22-52(23-37)24-38(25-52)46(65)45-40(14-15-44(57-45)62-18-10-11-39-35(2)47(59-60-48(39)62)58-49-56-42-12-6-7-13-43(42)67-49)41-26-55-63(36(41)3)33-53-28-50(4)27-51(5,29-53)31-54(30-50,32-53)66-20-19-61-16-8-9-17-61/h6-7,12-15,26,37-38H,8-11,16-25,27-33H2,1-5H3,(H,56,58,59)
• InChIKey: AIEHDMYMMOEFOZ-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 131.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.26
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one?

The IUPAC name of 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one (CID 176767594) is 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one.

What is the SMILES notation for 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one?

The canonical SMILES for 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one is CC(=O)CC1CC2(C1)CC(C(=O)c1nc(N3CCCc4c3nnc(Nc3nc5ccccc5s3)c4C)ccc1-c1cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c1C)C2.

What is the InChIKey of 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one?

The InChIKey is AIEHDMYMMOEFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67N9O3S/c1-34(64)21-37-22-52(23-37)24-38(25-52)46(65)45-40(14-15-44(57-45)62-18-10-11-39-35(2)47(59-60-48(39)62)58-49-56-42-12-6-7-13-43(42)67-49)41-26-55-63(36(41)3)33-53-28-50(4)27-51(5,29-53)31-54(30-50,32-53)66-20-19-61-16-8-9-17-61/h6-7,12-15,26,37-38H,8-11,16-25,27-33H2,1-5H3,(H,56,58,59).

What are the key properties of 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one?

1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one has a molecular weight of 922.26 g/mol, XLogP of 10.99, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[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]spiro[3.3]heptan-6-yl]propan-2-one is sourced from PubChem (CID 176767594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).