4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid

C30H37N5O3 — CID 145290695

About 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid

4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid (PubChem CID 145290695) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid
• PubChem CID: 145290695
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid
• SMILES: [H]/N=C(/c1c(-c2ccc(N(C)CCOC)cc2)cc(C(=O)O)nc1Nc1cccc(N2CCCC2)c1)C(C)C
• InChI: InChI=1S/C30H37N5O3/c1-20(2)28(31)27-25(21-10-12-23(13-11-21)34(3)16-17-38-4)19-26(30(36)37)33-29(27)32-22-8-7-9-24(18-22)35-14-5-6-15-35/h7-13,18-20,31H,5-6,14-17H2,1-4H3,(H,32,33)(H,36,37)/b31-28+
• InChIKey: OROBQWINWYGXJF-CCFHIKDMSA-N
• XLogP: 5.90
• TPSA: 101.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid?

The IUPAC name of 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid (CID 145290695) is 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid?

The canonical SMILES for 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N(C)CCOC)cc2)cc(C(=O)O)nc1Nc1cccc(N2CCCC2)c1)C(C)C.

What is the InChIKey of 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid?

The InChIKey is OROBQWINWYGXJF-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-20(2)28(31)27-25(21-10-12-23(13-11-21)34(3)16-17-38-4)19-26(30(36)37)33-29(27)32-22-8-7-9-24(18-22)35-14-5-6-15-35/h7-13,18-20,31H,5-6,14-17H2,1-4H3,(H,32,33)(H,36,37)/b31-28+.

What are the key properties of 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid?

4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid has a molecular weight of 515.66 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).