ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

C26H36N4O3 — CID 129024045

IUPACethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C26H36N4O3/c1-6-33-26(31)21-15-22(30-12-10-19(11-13-30)16-32-5)23(24(27)17(2)3)25(29-21)28-20-9-7-8-18(4)14-20/h7-9,14-15,17,19,27H,6,10-13,16H2,1-5H3,(H,28,29)/b27-24+
InChIKeyPRLCLJMHTWNYBP-SOYKGTTHSA-N
MW452.60 g/mol
LogP5.20
Rot. Bonds9

About ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129024045) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
PubChem CID129024045
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Nameethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C26H36N4O3/c1-6-33-26(31)21-15-22(30-12-10-19(11-13-30)16-32-5)23(24(27)17(2)3)25(29-21)28-20-9-7-8-18(4)14-20/h7-9,14-15,17,19,27H,6,10-13,16H2,1-5H3,(H,28,29)/b27-24+
InChIKeyPRLCLJMHTWNYBP-SOYKGTTHSA-N
XLogP5.20
TPSA87.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129024045) is ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1cccc(C)c1)C(C)C.
What is the InChIKey of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is PRLCLJMHTWNYBP-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-6-33-26(31)21-15-22(30-12-10-19(11-13-30)16-32-5)23(24(27)17(2)3)25(29-21)28-20-9-7-8-18(4)14-20/h7-9,14-15,17,19,27H,6,10-13,16H2,1-5H3,(H,28,29)/b27-24+.
What are the key properties of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129024045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).