ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate

C35H43N5O5 — CID 129033879

About ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate

ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate (PubChem CID 129033879) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate
• PubChem CID: 129033879
• Molecular Formula: C35H43N5O5
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.33
• IUPAC Name: ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate
• SMILES: [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1NC1CCN(C(=O)OCc2ccccc2)CC1)C(C)C
• InChI: InChI=1S/C35H43N5O5/c1-4-44-34(41)30-22-29(26-10-12-28(13-11-26)39-18-20-43-21-19-39)31(32(36)24(2)3)33(38-30)37-27-14-16-40(17-15-27)35(42)45-23-25-8-6-5-7-9-25/h5-13,22,24,27,36H,4,14-21,23H2,1-3H3,(H,37,38)/b36-32+
• InChIKey: XWKLDMJTTLUGLN-WIKZRCHHSA-N
• XLogP: 6.00
• TPSA: 117.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate?

The IUPAC name of ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate (CID 129033879) is ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate?

The canonical SMILES for ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)OCC)nc1NC1CCN(C(=O)OCc2ccccc2)CC1)C(C)C.

What is the InChIKey of ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate?

The InChIKey is XWKLDMJTTLUGLN-WIKZRCHHSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-4-44-34(41)30-22-29(26-10-12-28(13-11-26)39-18-20-43-21-19-39)31(32(36)24(2)3)33(38-30)37-27-14-16-40(17-15-27)35(42)45-23-25-8-6-5-7-9-25/h5-13,22,24,27,36H,4,14-21,23H2,1-3H3,(H,37,38)/b36-32+.

What are the key properties of ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate?

ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate has a molecular weight of 613.76 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 129033879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).