6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

C40H49N14O2+ — CID 123532736

IUPAC6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCc1cc(C[n+]2cc(C(=O)Nc3cc(C)cc(C)n3)n3nc(N4CCC(N(C)C)C4)ccc32)nc(NC(=O)c2cnc3ccc(N4CCC(N(C)C)C4)nn23)c1
InChIInChI=1S/C40H48N14O2/c1-25-16-27(3)42-33(18-25)44-40(56)32-24-52(38-11-10-37(47-54(32)38)51-15-13-30(23-51)49(6)7)21-28-17-26(2)19-34(43-28)45-39(55)31-20-41-35-8-9-36(46-53(31)35)50-14-12-29(22-50)48(4)5/h8-11,16-20,24,29-30H,12-15,21-23H2,1-7H3,(H-,42,43,44,45,55,56)/p+1
InChIKeyUTOJPTDHKFDBSF-UHFFFAOYSA-O
MW757.93 g/mol
LogP3.21
Rot. Bonds10

About 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123532736) has the molecular formula C40H49N14O2+ and a molecular weight of 757.93 g/mol. Its IUPAC name is 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123532736
Molecular FormulaC40H49N14O2+
Molecular Weight757.93 g/mol
Exact Mass757.42
IUPAC Name6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCc1cc(C[n+]2cc(C(=O)Nc3cc(C)cc(C)n3)n3nc(N4CCC(N(C)C)C4)ccc32)nc(NC(=O)c2cnc3ccc(N4CCC(N(C)C)C4)nn23)c1
InChIInChI=1S/C40H48N14O2/c1-25-16-27(3)42-33(18-25)44-40(56)32-24-52(38-11-10-37(47-54(32)38)51-15-13-30(23-51)49(6)7)21-28-17-26(2)19-34(43-28)45-39(55)31-20-41-35-8-9-36(46-53(31)35)50-14-12-29(22-50)48(4)5/h8-11,16-20,24,29-30H,12-15,21-23H2,1-7H3,(H-,42,43,44,45,55,56)/p+1
InChIKeyUTOJPTDHKFDBSF-UHFFFAOYSA-O
XLogP3.21
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.93
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide with MolForge

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Related Compounds

4-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469439
1-methyl-4-N-[(5-methyl-2-pyridinyl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469620
1-methyl-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-5-carboxamide
CID 67388016
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[(1-propylpyrazol-3-yl)methyl]pyrazole-4,5-dicarboxamide
CID 67388460
4-N,1-dimethyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(pyridin-2-ylmethyl)pyrazole-4,5-dicarboxamide
CID 67391935
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 57385369
(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768631
N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]-6-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 62706815
N-[1-(5-methyl-2-pyridinyl)-3-[4-(oxan-4-yl)piperazin-1-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66557142
N-[3-(4-cycloheptylpiperazin-1-yl)-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66557143
N-[1-(5-methyl-2-pyridinyl)-3-(1-propan-2-ylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68327832
N-(3-(4-Methylpiperazin-1-yl)-1-(5-methylpyridin-2-yl)-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357884

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123532736) is 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is Cc1cc(C[n+]2cc(C(=O)Nc3cc(C)cc(C)n3)n3nc(N4CCC(N(C)C)C4)ccc32)nc(NC(=O)c2cnc3ccc(N4CCC(N(C)C)C4)nn23)c1.
What is the InChIKey of 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is UTOJPTDHKFDBSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H48N14O2/c1-25-16-27(3)42-33(18-25)44-40(56)32-24-52(38-11-10-37(47-54(32)38)51-15-13-30(23-51)49(6)7)21-28-17-26(2)19-34(43-28)45-39(55)31-20-41-35-8-9-36(46-53(31)35)50-14-12-29(22-50)48(4)5/h8-11,16-20,24,29-30H,12-15,21-23H2,1-7H3,(H-,42,43,44,45,55,56)/p+1.
What are the key properties of 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 757.93 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123532736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).