6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane

C57H111N9 — CID 134492951

About 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane

6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 134492951) has the molecular formula C57H111N9 and a molecular weight of 922.58 g/mol. Its IUPAC name is 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane
• PubChem CID: 134492951
• Molecular Formula: C57H111N9
• Molecular Weight: 922.58 g/mol
• Exact Mass: 921.90
• IUPAC Name: 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane
• SMILES: C[C@@H]1CC(N2CCN(C(C)(C)CCC(C)(C)N3CC4(CN(C5CCN(CC(C)(C)C)C[C@@H]5CC5CN(CC(C)(C)C)CCC5N5CCN(C(C)(C)C)CC5)C4)C3)CC2)CCN1CC(C)(C)C
• InChI: InChI=1S/C57H111N9/c1-45-34-48(18-25-62(45)40-53(8,9)10)60-26-32-65(33-27-60)55(14,15)21-22-56(16,17)66-43-57(44-66)41-63(42-57)50-20-24-59(39-52(5,6)7)37-47(50)35-46-36-58(38-51(2,3)4)23-19-49(46)61-28-30-64(31-29-61)54(11,12)13/h45-50H,18-44H2,1-17H3/t45-,46?,47+,48?,49?,50?/m1/s1
• InChIKey: XOMKDTHLLJXYOM-ZXUXRAMCSA-N
• XLogP: 8.74
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.58
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane?

The IUPAC name of 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane (CID 134492951) is 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane.

What is the SMILES notation for 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane?

The canonical SMILES for 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane is C[C@@H]1CC(N2CCN(C(C)(C)CCC(C)(C)N3CC4(CN(C5CCN(CC(C)(C)C)C[C@@H]5CC5CN(CC(C)(C)C)CCC5N5CCN(C(C)(C)C)CC5)C4)C3)CC2)CCN1CC(C)(C)C.

What is the InChIKey of 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane?

The InChIKey is XOMKDTHLLJXYOM-ZXUXRAMCSA-N. The full InChI is InChI=1S/C57H111N9/c1-45-34-48(18-25-62(45)40-53(8,9)10)60-26-32-65(33-27-60)55(14,15)21-22-56(16,17)66-43-57(44-66)41-63(42-57)50-20-24-59(39-52(5,6)7)37-47(50)35-46-36-58(38-51(2,3)4)23-19-49(46)61-28-30-64(31-29-61)54(11,12)13/h45-50H,18-44H2,1-17H3/t45-,46?,47+,48?,49?,50?/m1/s1.

What are the key properties of 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane?

6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 922.58 g/mol, XLogP of 8.74, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 134492951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).