3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate

C43H53FN9O4S- — CID 155593411

About 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate

3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate (PubChem CID 155593411) has the molecular formula C43H53FN9O4S- and a molecular weight of 811.02 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate
• PubChem CID: 155593411
• Molecular Formula: C43H53FN9O4S-
• Molecular Weight: 811.02 g/mol
• Exact Mass: 810.39
• IUPAC Name: 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate
• SMILES: CC(=N\CC12CC3(C)CC(C)(C1)CC(OCCNCCCO)(C3)C2)/C(=C\N)c1ccc(N2CCCc3c2nnc(Nc2nc4cccc(F)c4s2)c3C)nc1C(=O)[O-]
• InChI: InChI=1S/C43H54FN9O4S/c1-26-28-8-6-15-53(37(28)52-51-36(26)50-39-48-32-10-5-9-31(44)35(32)58-39)33-12-11-29(34(49-33)38(55)56)30(18-45)27(2)47-25-42-20-40(3)19-41(4,21-42)23-43(22-40,24-42)57-17-14-46-13-7-16-54/h5,9-12,18,46,54H,6-8,13-17,19-25,45H2,1-4H3,(H,55,56)(H,48,50,51)/p-1/b30-18+,47-27+
• InChIKey: DKFVDBLCJNJXKL-NPVDPWDLSA-M
• XLogP: 5.99
• TPSA: 186.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.02
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate?

The IUPAC name of 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate (CID 155593411) is 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate.

What is the SMILES notation for 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate?

The canonical SMILES for 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate is CC(=N\CC12CC3(C)CC(C)(C1)CC(OCCNCCCO)(C3)C2)/C(=C\N)c1ccc(N2CCCc3c2nnc(Nc2nc4cccc(F)c4s2)c3C)nc1C(=O)[O-].

What is the InChIKey of 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate?

The InChIKey is DKFVDBLCJNJXKL-NPVDPWDLSA-M. The full InChI is InChI=1S/C43H54FN9O4S/c1-26-28-8-6-15-53(37(28)52-51-36(26)50-39-48-32-10-5-9-31(44)35(32)58-39)33-12-11-29(34(49-33)38(55)56)30(18-45)27(2)47-25-42-20-40(3)19-41(4,21-42)23-43(22-40,24-42)57-17-14-46-13-7-16-54/h5,9-12,18,46,54H,6-8,13-17,19-25,45H2,1-4H3,(H,55,56)(H,48,50,51)/p-1/b30-18+,47-27+.

What are the key properties of 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate?

3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate has a molecular weight of 811.02 g/mol, XLogP of 5.99, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-1-amino-3-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylate is sourced from PubChem (CID 155593411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).