(2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine

C58H115N9 — CID 146549605

About (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine

(2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine (PubChem CID 146549605) has the molecular formula C58H115N9 and a molecular weight of 938.62 g/mol. Its IUPAC name is (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine.

Molecular Properties

• Compound Name: (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine
• PubChem CID: 146549605
• Molecular Formula: C58H115N9
• Molecular Weight: 938.62 g/mol
• Exact Mass: 937.93
• IUPAC Name: (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine
• SMILES: CC1CN(C2CCN(C(C)(C)C)CC2)CC(CC[C@@H]2CN(C3CCN(C(C)(C)CCC(C)(C)N4C(C)CN(C5CCN(CC(C)(C)C)CC5)CC4C)CC3)C[C@H](C)N2C(C)(C)C)N1C(C)(C)C
• InChI: InChI=1S/C58H115N9/c1-44-37-60(48-23-31-59(32-24-48)43-53(5,6)7)38-45(2)65(44)58(19,20)30-29-57(17,18)64-35-27-50(28-36-64)62-40-47(4)67(56(14,15)16)52(42-62)22-21-51-41-61(39-46(3)66(51)55(11,12)13)49-25-33-63(34-26-49)54(8,9)10/h44-52H,21-43H2,1-20H3/t44?,45?,46?,47-,51?,52+/m0/s1
• InChIKey: AWFDJDYUZARVFX-MZDZIEGNSA-N
• XLogP: 10.08
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.62
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine?

The IUPAC name of (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine (CID 146549605) is (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine.

What is the SMILES notation for (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine?

The canonical SMILES for (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine is CC1CN(C2CCN(C(C)(C)C)CC2)CC(CC[C@@H]2CN(C3CCN(C(C)(C)CCC(C)(C)N4C(C)CN(C5CCN(CC(C)(C)C)CC5)CC4C)CC3)C[C@H](C)N2C(C)(C)C)N1C(C)(C)C.

What is the InChIKey of (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine?

The InChIKey is AWFDJDYUZARVFX-MZDZIEGNSA-N. The full InChI is InChI=1S/C58H115N9/c1-44-37-60(48-23-31-59(32-24-48)43-53(5,6)7)38-45(2)65(44)58(19,20)30-29-57(17,18)64-35-27-50(28-36-64)62-40-47(4)67(56(14,15)16)52(42-62)22-21-51-41-61(39-46(3)66(51)55(11,12)13)49-25-33-63(34-26-49)54(8,9)10/h44-52H,21-43H2,1-20H3/t44?,45?,46?,47-,51?,52+/m0/s1.

What are the key properties of (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine?

(2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine has a molecular weight of 938.62 g/mol, XLogP of 10.08, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine is sourced from PubChem (CID 146549605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).