3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide

C29H59N9O2 — CID 166579360

About 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide

3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 166579360) has the molecular formula C29H59N9O2 and a molecular weight of 565.85 g/mol. Its IUPAC name is 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 166579360
• Molecular Formula: C29H59N9O2
• Molecular Weight: 565.85 g/mol
• Exact Mass: 565.48
• IUPAC Name: 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
• SMILES: CCC1CNCCC1CNC(=O)C1CCCC(NCC2NNC(C3CCNCN3)N2CCNCC(C)(C)CO)C1
• InChI: InChI=1S/C29H59N9O2/c1-4-21-15-30-10-8-23(21)16-34-28(40)22-6-5-7-24(14-22)33-17-26-36-37-27(25-9-11-32-20-35-25)38(26)13-12-31-18-29(2,3)19-39/h21-27,30-33,35-37,39H,4-20H2,1-3H3,(H,34,40)
• InChIKey: XDXNPEBFQKPOGK-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 136.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.85
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide?

The IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide (CID 166579360) is 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide?

The canonical SMILES for 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide is CCC1CNCCC1CNC(=O)C1CCCC(NCC2NNC(C3CCNCN3)N2CCNCC(C)(C)CO)C1.

What is the InChIKey of 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide?

The InChIKey is XDXNPEBFQKPOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59N9O2/c1-4-21-15-30-10-8-23(21)16-34-28(40)22-6-5-7-24(14-22)33-17-26-36-37-27(25-9-11-32-20-35-25)38(26)13-12-31-18-29(2,3)19-39/h21-27,30-33,35-37,39H,4-20H2,1-3H3,(H,34,40).

What are the key properties of 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide?

3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 565.85 g/mol, XLogP of -0.53, 14 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166579360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).