1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine

C50H98N8 — CID 146548787

IUPAC1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine
SMILESCC1CN(C2CN(C(C)(C)C)C2)CC(CC[C@@H]2CN(C3CN(C(C)(C)C)C3)C[C@H](CC3CN(C4CN(C(C)(C)C)C4)CCC3C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C50H98N8/c1-36-25-52(42-32-55(33-42)47(8,9)10)27-38(57(36)49(14,15)16)20-21-39-28-53(43-34-56(35-43)48(11,12)13)29-40(58(39)50(17,18)19)24-37-26-51(23-22-44(37)45(2,3)4)41-30-54(31-41)46(5,6)7/h36-44H,20-35H2,1-19H3/t36?,37?,38?,39-,40+,44?/m1/s1
InChIKeyHGXSNQBPTXAELK-WPNZMLSCSA-N
MW811.39 g/mol
LogP7.92
Rot. Bonds8

About 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine

1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine (PubChem CID 146548787) has the molecular formula C50H98N8 and a molecular weight of 811.39 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine
PubChem CID146548787
Molecular FormulaC50H98N8
Molecular Weight811.39 g/mol
Exact Mass810.79
IUPAC Name1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine
SMILESCC1CN(C2CN(C(C)(C)C)C2)CC(CC[C@@H]2CN(C3CN(C(C)(C)C)C3)C[C@H](CC3CN(C4CN(C(C)(C)C)C4)CCC3C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C50H98N8/c1-36-25-52(42-32-55(33-42)47(8,9)10)27-38(57(36)49(14,15)16)20-21-39-28-53(43-34-56(35-43)48(11,12)13)29-40(58(39)50(17,18)19)24-37-26-51(23-22-44(37)45(2,3)4)41-30-54(31-41)46(5,6)7/h36-44H,20-35H2,1-19H3/t36?,37?,38?,39-,40+,44?/m1/s1
InChIKeyHGXSNQBPTXAELK-WPNZMLSCSA-N
XLogP7.92
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.39
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine?
The IUPAC name of 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine (CID 146548787) is 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine.
What is the SMILES notation for 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine?
The canonical SMILES for 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine is CC1CN(C2CN(C(C)(C)C)C2)CC(CC[C@@H]2CN(C3CN(C(C)(C)C)C3)C[C@H](CC3CN(C4CN(C(C)(C)C)C4)CCC3C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine?
The InChIKey is HGXSNQBPTXAELK-WPNZMLSCSA-N. The full InChI is InChI=1S/C50H98N8/c1-36-25-52(42-32-55(33-42)47(8,9)10)27-38(57(36)49(14,15)16)20-21-39-28-53(43-34-56(35-43)48(11,12)13)29-40(58(39)50(17,18)19)24-37-26-51(23-22-44(37)45(2,3)4)41-30-54(31-41)46(5,6)7/h36-44H,20-35H2,1-19H3/t36?,37?,38?,39-,40+,44?/m1/s1.
What are the key properties of 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine?
1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine has a molecular weight of 811.39 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-2-[2-[(2R,6S)-1-tert-butyl-4-(1-tert-butylazetidin-3-yl)-6-[[4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidin-3-yl]methyl]piperazin-2-yl]ethyl]-6-methylpiperazine is sourced from PubChem (CID 146548787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).