5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide

C36H43N10O2S2+ — CID 123561689

IUPAC5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
SMILESCc1nnc2sc(C(=O)N3CC(C4CCCCC4)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(c4cccnc4)C3)sc21
InChIInChI=1S/C36H42N10O2S2/c1-19-20(2)43-46(36-27(19)29(37)31(50-36)33(47)40-24-11-13-44(17-24)25-10-7-12-39-14-25)18-26-21(3)41-42-34-28(26)30(38)32(49-34)35(48)45-15-23(16-45)22-8-5-4-6-9-22/h7,10,12,14,22-24H,4-6,8-9,11,13,15-18H2,1-3H3,(H4-,37,38,40,47,48)/p+1
InChIKeyOMCWVPPXEGCVHI-UHFFFAOYSA-O
MW711.94 g/mol
LogP4.78
Rot. Bonds7

About 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide

5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide (PubChem CID 123561689) has the molecular formula C36H43N10O2S2+ and a molecular weight of 711.94 g/mol. Its IUPAC name is 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
PubChem CID123561689
Molecular FormulaC36H43N10O2S2+
Molecular Weight711.94 g/mol
Exact Mass711.30
IUPAC Name5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide
SMILESCc1nnc2sc(C(=O)N3CC(C4CCCCC4)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(c4cccnc4)C3)sc21
InChIInChI=1S/C36H42N10O2S2/c1-19-20(2)43-46(36-27(19)29(37)31(50-36)33(47)40-24-11-13-44(17-24)25-10-7-12-39-14-25)18-26-21(3)41-42-34-28(26)30(38)32(49-34)35(48)45-15-23(16-45)22-8-5-4-6-9-22/h7,10,12,14,22-24H,4-6,8-9,11,13,15-18H2,1-3H3,(H4-,37,38,40,47,48)/p+1
InChIKeyOMCWVPPXEGCVHI-UHFFFAOYSA-O
XLogP4.78
TPSA160.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.94
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide with MolForge

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Related Compounds

5-amino-3,4-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777104
5-amino-3,4-dimethyl-N-[1-(pyridine-4-carbonyl)azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777147
5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777151
5-amino-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide
CID 89777179
5-amino-3,4-dimethyl-N-[(4-pyridin-4-ylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777258
5-amino-3,4-dimethyl-N-[1-(pyridine-2-carbonyl)azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777274
5-amino-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777437
4,6-dimethyl-N-(2-phenylpropyl)-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 16016966
5-amino-3,4-dimethyl-N-[1-([1,3]thiazolo[5,4-b]pyridin-2-yl)azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
CID 137635723
5-amino-3,4-dimethyl-N-[(4-pyridin-2-ylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 137646437
5-amino-3,4-dimethyl-N-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
CID 137646732
5-amino-N-[1-(2-chloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 137649420

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The IUPAC name of 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide (CID 123561689) is 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide.
What is the SMILES notation for 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The canonical SMILES for 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide is Cc1nnc2sc(C(=O)N3CC(C4CCCCC4)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CCN(c4cccnc4)C3)sc21.
What is the InChIKey of 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The InChIKey is OMCWVPPXEGCVHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H42N10O2S2/c1-19-20(2)43-46(36-27(19)29(37)31(50-36)33(47)40-24-11-13-44(17-24)25-10-7-12-39-14-25)18-26-21(3)41-42-34-28(26)30(38)32(49-34)35(48)45-15-23(16-45)22-8-5-4-6-9-22/h7,10,12,14,22-24H,4-6,8-9,11,13,15-18H2,1-3H3,(H4-,37,38,40,47,48)/p+1.
What are the key properties of 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide has a molecular weight of 711.94 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[5-amino-6-(3-cyclohexylazetidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)thieno[2,3-c]pyridazin-1-ium-6-carboxamide is sourced from PubChem (CID 123561689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).