tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C58H67N15O5S3+2 — CID 123337572

About tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 123337572) has the molecular formula C58H67N15O5S3+2 and a molecular weight of 1150.47 g/mol. Its IUPAC name is tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 123337572
• Molecular Formula: C58H67N15O5S3+2
• Molecular Weight: 1150.47 g/mol
• Exact Mass: 1149.46
• IUPAC Name: tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: Cc1nnc2sc(C(=O)N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)c(N)c2c1C[n+]1nc(C)c(C[n+]2nc(C)c(C)c3c(N)c(C(=O)NC4CCN(c5ccccc5)C4)sc32)c2c(N)c(C(=O)NC3CCN(c4ccccc4)C3)sc21
• InChI: InChI=1S/C58H65N15O5S3/c1-31-32(2)66-72(54-41(31)44(59)47(80-54)50(74)62-35-18-21-68(24-35)37-14-10-8-11-15-37)27-40-34(4)67-73(55-43(40)46(61)48(81-55)51(75)63-36-19-22-69(25-36)38-16-12-9-13-17-38)26-39-33(3)64-65-52-42(39)45(60)49(79-52)53(76)70-23-20-58(28-70)29-71(30-58)56(77)78-57(5,6)7/h8-17,35-36H,18-30H2,1-7H3,(H6-2,59,60,61,62,63,74,75,76)/p+2
• InChIKey: KEUZKTUGORRQNI-UHFFFAOYSA-P
• XLogP: 6.66
• TPSA: 251.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.47
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 123337572) is tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1nnc2sc(C(=O)N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)c(N)c2c1C[n+]1nc(C)c(C[n+]2nc(C)c(C)c3c(N)c(C(=O)NC4CCN(c5ccccc5)C4)sc32)c2c(N)c(C(=O)NC3CCN(c4ccccc4)C3)sc21.

What is the InChIKey of tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is KEUZKTUGORRQNI-UHFFFAOYSA-P. The full InChI is InChI=1S/C58H65N15O5S3/c1-31-32(2)66-72(54-41(31)44(59)47(80-54)50(74)62-35-18-21-68(24-35)37-14-10-8-11-15-37)27-40-34(4)67-73(55-43(40)46(61)48(81-55)51(75)63-36-19-22-69(25-36)38-16-12-9-13-17-38)26-39-33(3)64-65-52-42(39)45(60)49(79-52)53(76)70-23-20-58(28-70)29-71(30-58)56(77)78-57(5,6)7/h8-17,35-36H,18-30H2,1-7H3,(H6-2,59,60,61,62,63,74,75,76)/p+2.

What are the key properties of tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 1150.47 g/mol, XLogP of 6.66, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-amino-4-[[5-amino-4-[[5-amino-3,4-dimethyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methyl-6-[(1-phenylpyrrolidin-3-yl)carbamoyl]thieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 123337572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).