ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate

C25H36N6O4 — CID 129033606

IUPACethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(COC)CC2)c(/C(=N/C)C(C)C)c(Nc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C25H36N6O4/c1-7-35-25(33)18-14-19(31-12-10-17(11-13-31)15-34-6)22(23(26-4)16(2)3)24(27-18)28-20-8-9-21(32)30(5)29-20/h8-9,14,16-17H,7,10-13,15H2,1-6H3,(H,27,28,29)/b26-23+
InChIKeyFEWWKTWWBOZWRU-WNAAXNPUSA-N
MW484.60 g/mol
LogP3.03
Rot. Bonds9

About ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate

ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate (PubChem CID 129033606) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate
PubChem CID129033606
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Nameethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(COC)CC2)c(/C(=N/C)C(C)C)c(Nc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C25H36N6O4/c1-7-35-25(33)18-14-19(31-12-10-17(11-13-31)15-34-6)22(23(26-4)16(2)3)24(27-18)28-20-8-9-21(32)30(5)29-20/h8-9,14,16-17H,7,10-13,15H2,1-6H3,(H,27,28,29)/b26-23+
InChIKeyFEWWKTWWBOZWRU-WNAAXNPUSA-N
XLogP3.03
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate (CID 129033606) is ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate is CCOC(=O)c1cc(N2CCC(COC)CC2)c(/C(=N/C)C(C)C)c(Nc2ccc(=O)n(C)n2)n1.
What is the InChIKey of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate?
The InChIKey is FEWWKTWWBOZWRU-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-7-35-25(33)18-14-19(31-12-10-17(11-13-31)15-34-6)22(23(26-4)16(2)3)24(27-18)28-20-8-9-21(32)30(5)29-20/h8-9,14,16-17H,7,10-13,15H2,1-6H3,(H,27,28,29)/b26-23+.
What are the key properties of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate?
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-[(1-methyl-6-oxopyridazin-3-yl)amino]-5-(N-methyl-C-propan-2-ylcarbonimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129033606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).