4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C25H34N4O3 — CID 129024109

IUPAC4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(CCOC)CC2)cc(C(=O)O)nc1Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C25H34N4O3/c1-16(2)23(26)22-21(29-11-8-18(9-12-29)10-13-32-4)15-20(25(30)31)28-24(22)27-19-7-5-6-17(3)14-19/h5-7,14-16,18,26H,8-13H2,1-4H3,(H,27,28)(H,30,31)/b26-23+
InChIKeyQNTHYQAUAFLXGR-WNAAXNPUSA-N
MW438.57 g/mol
LogP5.11
Rot. Bonds9

About 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 129024109) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
PubChem CID129024109
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(CCOC)CC2)cc(C(=O)O)nc1Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C25H34N4O3/c1-16(2)23(26)22-21(29-11-8-18(9-12-29)10-13-32-4)15-20(25(30)31)28-24(22)27-19-7-5-6-17(3)14-19/h5-7,14-16,18,26H,8-13H2,1-4H3,(H,27,28)(H,30,31)/b26-23+
InChIKeyQNTHYQAUAFLXGR-WNAAXNPUSA-N
XLogP5.11
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 129024109) is 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(N2CCC(CCOC)CC2)cc(C(=O)O)nc1Nc1cccc(C)c1)C(C)C.
What is the InChIKey of 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is QNTHYQAUAFLXGR-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-16(2)23(26)22-21(29-11-8-18(9-12-29)10-13-32-4)15-20(25(30)31)28-24(22)27-19-7-5-6-17(3)14-19/h5-7,14-16,18,26H,8-13H2,1-4H3,(H,27,28)(H,30,31)/b26-23+.
What are the key properties of 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 438.57 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129024109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).