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

C30H60N10O — CID 166579188

About 3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)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-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 166579188) has the molecular formula C30H60N10O and a molecular weight of 576.88 g/mol. Its IUPAC name is 3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)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-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 166579188
• Molecular Formula: C30H60N10O
• Molecular Weight: 576.88 g/mol
• Exact Mass: 576.50
• IUPAC Name: 3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
• SMILES: CCC1CNCCC1CNC(=O)C1CCCC(NCC2NNC(C3CCNCN3)N2CCN2CCCN(C)CC2)C1
• InChI: InChI=1S/C30H60N10O/c1-3-23-19-31-10-8-25(23)20-34-30(41)24-6-4-7-26(18-24)33-21-28-36-37-29(27-9-11-32-22-35-27)40(28)17-16-39-13-5-12-38(2)14-15-39/h23-29,31-33,35-37H,3-22H2,1-2H3,(H,34,41)
• InChIKey: XQOFTWQSHJOFMB-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 111.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.88
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)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-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide (CID 166579188) is 3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)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-(4-methyl-1,4-diazepan-1-yl)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-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide is CCC1CNCCC1CNC(=O)C1CCCC(NCC2NNC(C3CCNCN3)N2CCN2CCCN(C)CC2)C1.

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

The InChIKey is XQOFTWQSHJOFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N10O/c1-3-23-19-31-10-8-25(23)20-34-30(41)24-6-4-7-26(18-24)33-21-28-36-37-29(27-9-11-32-22-35-27)40(28)17-16-39-13-5-12-38(2)14-15-39/h23-29,31-33,35-37H,3-22H2,1-2H3,(H,34,41).

What are the key properties of 3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)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-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 576.88 g/mol, XLogP of -0.50, 11 rotatable bonds, 7 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-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166579188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).