3-[1-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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

C44H55N9O4S — CID 174010165

About 3-[1-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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 174010165) has the molecular formula C44H55N9O4S and a molecular weight of 806.05 g/mol. Its IUPAC name is 3-[1-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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: 174010165
• Molecular Formula: C44H55N9O4S
• Molecular Weight: 806.05 g/mol
• Exact Mass: 805.41
• IUPAC Name: 3-[1-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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: C/C(=N\CC12CC3(C)CC(C)(C1)CC(OCCN1CCOCC1)(C3)C2)C(=CN)c1ccc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)nc1C(=O)O
• InChI: InChI=1S/C44H55N9O4S/c1-28-30-8-7-13-53(38(30)51-50-37(28)49-40-47-33-9-5-6-10-34(33)58-40)35-12-11-31(36(48-35)39(54)55)32(20-45)29(2)46-27-43-22-41(3)21-42(4,23-43)25-44(24-41,26-43)57-19-16-52-14-17-56-18-15-52/h5-6,9-12,20H,7-8,13-19,21-27,45H2,1-4H3,(H,54,55)(H,47,49,50)/b32-20?,46-29+
• InChIKey: RKMRZFALVOOJJP-WKUVBGITSA-N
• XLogP: 7.54
• TPSA: 164.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.05
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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 174010165) is 3-[1-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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 C/C(=N\CC12CC3(C)CC(C)(C1)CC(OCCN1CCOCC1)(C3)C2)C(=CN)c1ccc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)nc1C(=O)O.

What is the InChIKey of 3-[1-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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 RKMRZFALVOOJJP-WKUVBGITSA-N. The full InChI is InChI=1S/C44H55N9O4S/c1-28-30-8-7-13-53(38(30)51-50-37(28)49-40-47-33-9-5-6-10-34(33)58-40)35-12-11-31(36(48-35)39(54)55)32(20-45)29(2)46-27-43-22-41(3)21-42(4,23-43)25-44(24-41,26-43)57-19-16-52-14-17-56-18-15-52/h5-6,9-12,20H,7-8,13-19,21-27,45H2,1-4H3,(H,54,55)(H,47,49,50)/b32-20?,46-29+.

What are the key properties of 3-[1-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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 806.05 g/mol, XLogP of 7.54, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-amino-3-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-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 174010165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).