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

C30H59N9O2 — CID 166579204

About 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 166579204) has the molecular formula C30H59N9O2 and a molecular weight of 577.86 g/mol. Its IUPAC name is 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 166579204
• Molecular Formula: C30H59N9O2
• Molecular Weight: 577.86 g/mol
• Exact Mass: 577.48
• IUPAC Name: 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
• SMILES: CCC1CNCCC1CNC(=O)C1CCCC(NCC2NNC(C3CCNCN3)N2CCNC2CCCCC2O)C1
• InChI: InChI=1S/C30H59N9O2/c1-2-21-17-31-12-10-23(21)18-35-30(41)22-6-5-7-24(16-22)34-19-28-37-38-29(26-11-13-32-20-36-26)39(28)15-14-33-25-8-3-4-9-27(25)40/h21-29,31-34,36-38,40H,2-20H2,1H3,(H,35,41)
• InChIKey: NNIJZLQQRUSSEH-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 136.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.86
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide (CID 166579204) is 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide is CCC1CNCCC1CNC(=O)C1CCCC(NCC2NNC(C3CCNCN3)N2CCNC2CCCCC2O)C1.

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

The InChIKey is NNIJZLQQRUSSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N9O2/c1-2-21-17-31-12-10-23(21)18-35-30(41)22-6-5-7-24(16-22)34-19-28-37-38-29(26-11-13-32-20-36-26)39(28)15-14-33-25-8-3-4-9-27(25)40/h21-29,31-34,36-38,40H,2-20H2,1H3,(H,35,41).

What are the key properties of 3-[[5-(1,3-diazinan-4-yl)-4-[2-[(2-hydroxycyclohexyl)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-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 577.86 g/mol, XLogP of -0.25, 12 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-[(2-hydroxycyclohexyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166579204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).