3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

C₄₃H₅₃N₉O₄S — CID 155593623

About 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (PubChem CID 155593623) has the molecular formula C₄₃H₅₃N₉O₄S and a molecular weight of 792.02 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
• PubChem CID: 155593623
• Molecular Formula: C₄₃H₅₃N₉O₄S
• Molecular Weight: 792.02 g/mol
• Exact Mass: 791.39
• IUPAC Name: 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
• SMILES: COc1ccc2sc(Nc3nnc4c(c3C)CCCN4c3ccc(C(=C/N)/C(C)=N/CC45CC6(C)CC7(OCCN(C)C)CC(C)(C4)C67C5)c(C(=O)O)n3)nc2c1
• InChI: InChI=1S/C43H53N9O4S/c1-25-28-9-8-14-52(36(28)50-49-35(25)48-38-46-31-17-27(55-7)10-12-32(31)57-38)33-13-11-29(34(47-33)37(53)54)30(18-44)26(2)45-24-41-19-39(3)21-42(56-16-15-51(5)6)22-40(4,20-41)43(39,42)23-41/h10-13,17-18H,8-9,14-16,19-24,44H2,1-7H3,(H,53,54)(H,46,48,49)/b30-18+,45-26+
• InChIKey: ZKDVXCLBUKMPBM-FGZYEJIQSA-N
• XLogP: 7.39
• TPSA: 164.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.02
LogP ≤ 5	7.39
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-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (CID 155593623) is 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is COc1ccc2sc(Nc3nnc4c(c3C)CCCN4c3ccc(C(=C/N)/C(C)=N/CC45CC6(C)CC7(OCCN(C)C)CC(C)(C4)C67C5)c(C(=O)O)n3)nc2c1.

What is the InChIKey of 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The InChIKey is ZKDVXCLBUKMPBM-FGZYEJIQSA-N. The full InChI is InChI=1S/C43H53N9O4S/c1-25-28-9-8-14-52(36(28)50-49-35(25)48-38-46-31-17-27(55-7)10-12-32(31)57-38)33-13-11-29(34(47-33)37(53)54)30(18-44)26(2)45-24-41-19-39(3)21-42(56-16-15-51(5)6)22-40(4,20-41)43(39,42)23-41/h10-13,17-18H,8-9,14-16,19-24,44H2,1-7H3,(H,53,54)(H,46,48,49)/b30-18+,45-26+.

What are the key properties of 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid has a molecular weight of 792.02 g/mol, XLogP of 7.39, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-1-amino-3-[[5-[2-(dimethylamino)ethoxy]-3,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methylimino]but-1-en-2-yl]-6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155593623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155593623 — identifiers, structure, computed properties (public domain)

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