3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

C45H59N9O4S — CID 170596675

About 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (PubChem CID 170596675) has the molecular formula C45H59N9O4S and a molecular weight of 822.09 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
• PubChem CID: 170596675
• Molecular Formula: C45H59N9O4S
• Molecular Weight: 822.09 g/mol
• Exact Mass: 821.44
• IUPAC Name: 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
• SMILES: COc1ccc2sc(NC3=C(C)C4=C(NN3)N(c3ccc(C(=C/N)/C(C)=N/CC56CC7(C)CC(C)(C5)CC(OCCN5CCCC5)(C7)C6)c(C(=O)O)n3)CCC4)nc2c1
• InChI: InChI=1S/C45H59N9O4S/c1-28-31-9-8-16-54(39(31)52-51-38(28)50-41-48-34-19-30(57-5)10-12-35(34)59-41)36-13-11-32(37(49-36)40(55)56)33(20-46)29(2)47-27-44-22-42(3)21-43(4,23-44)25-45(24-42,26-44)58-18-17-53-14-6-7-15-53/h10-13,19-20,51-52H,6-9,14-18,21-27,46H2,1-5H3,(H,48,50)(H,55,56)/b33-20+,47-29+
• InChIKey: KEPWGQQKCBMKJE-LOYYWXKVSA-N
• XLogP: 7.65
• TPSA: 162.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.09
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
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-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (CID 170596675) is 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is COc1ccc2sc(NC3=C(C)C4=C(NN3)N(c3ccc(C(=C/N)/C(C)=N/CC56CC7(C)CC(C)(C5)CC(OCCN5CCCC5)(C7)C6)c(C(=O)O)n3)CCC4)nc2c1.

What is the InChIKey of 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The InChIKey is KEPWGQQKCBMKJE-LOYYWXKVSA-N. The full InChI is InChI=1S/C45H59N9O4S/c1-28-31-9-8-16-54(39(31)52-51-38(28)50-41-48-34-19-30(57-5)10-12-35(34)59-41)36-13-11-32(37(49-36)40(55)56)33(20-46)29(2)47-27-44-22-42(3)21-43(4,23-44)25-45(24-42,26-44)58-18-17-53-14-6-7-15-53/h10-13,19-20,51-52H,6-9,14-18,21-27,46H2,1-5H3,(H,48,50)(H,55,56)/b33-20+,47-29+.

What are the key properties of 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid has a molecular weight of 822.09 g/mol, XLogP of 7.65, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-1-amino-3-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-2,5,6,7-tetrahydro-1H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170596675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).