3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide

C29H35N9O3 — CID 118114699

About 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide

3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 118114699) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 118114699
• Molecular Formula: C29H35N9O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide
• SMILES: [H]/N=C(/c1ccc(Nc2nc(N3CCCC(NC(=O)c4ccc(OCC)cc4)C3)nnc2C(N)=O)cc1)N1CCCC1
• InChI: InChI=1S/C29H35N9O3/c1-2-41-23-13-9-20(10-14-23)28(40)33-22-6-5-17-38(18-22)29-34-27(24(26(31)39)35-36-29)32-21-11-7-19(8-12-21)25(30)37-15-3-4-16-37/h7-14,22,30H,2-6,15-18H2,1H3,(H2,31,39)(H,33,40)(H,32,34,36)/b30-25-
• InChIKey: QMPCZRYAQUSGAU-JVCXMKTPSA-N
• XLogP: 2.93
• TPSA: 162.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide (CID 118114699) is 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide is [H]/N=C(/c1ccc(Nc2nc(N3CCCC(NC(=O)c4ccc(OCC)cc4)C3)nnc2C(N)=O)cc1)N1CCCC1.

What is the InChIKey of 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide?

The InChIKey is QMPCZRYAQUSGAU-JVCXMKTPSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-2-41-23-13-9-20(10-14-23)28(40)33-22-6-5-17-38(18-22)29-34-27(24(26(31)39)35-36-29)32-21-11-7-19(8-12-21)25(30)37-15-3-4-16-37/h7-14,22,30H,2-6,15-18H2,1H3,(H2,31,39)(H,33,40)(H,32,34,36)/b30-25-.

What are the key properties of 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide?

3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-5-[4-(pyrrolidine-1-carboximidoyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118114699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).