1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine

C55H108N8 — CID 170391846

IUPAC1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine
SMILESCC(C)(C)C1CCN(C[C@H]2CCCN(C(C)(C)CC3C[C@H](CN4CCN(C(C)(C)C)C(C5C[C@@H](CN6CCN(C(C)(C)C)CC6)CN(C(C)(C)C)C5)C4)CN(C(C)(C)C)C3)C2)CC1
InChIInChI=1S/C55H108N8/c1-50(2,3)48-20-23-56(24-21-48)34-43-19-18-22-60(37-43)55(16,17)33-44-31-45(39-61(38-44)52(7,8)9)36-58-27-30-63(54(13,14)15)49(42-58)47-32-46(40-62(41-47)53(10,11)12)35-57-25-28-59(29-26-57)51(4,5)6/h43-49H,18-42H2,1-17H3/t43-,44?,45-,46+,47?,49?/m1/s1
InChIKeyWCDBZXAVCAQDDO-JZCAUHIKSA-N
MW881.52 g/mol
LogP9.30
Rot. Bonds10

About 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine

1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine (PubChem CID 170391846) has the molecular formula C55H108N8 and a molecular weight of 881.52 g/mol. Its IUPAC name is 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine
PubChem CID170391846
Molecular FormulaC55H108N8
Molecular Weight881.52 g/mol
Exact Mass880.87
IUPAC Name1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine
SMILESCC(C)(C)C1CCN(C[C@H]2CCCN(C(C)(C)CC3C[C@H](CN4CCN(C(C)(C)C)C(C5C[C@@H](CN6CCN(C(C)(C)C)CC6)CN(C(C)(C)C)C5)C4)CN(C(C)(C)C)C3)C2)CC1
InChIInChI=1S/C55H108N8/c1-50(2,3)48-20-23-56(24-21-48)34-43-19-18-22-60(37-43)55(16,17)33-44-31-45(39-61(38-44)52(7,8)9)36-58-27-30-63(54(13,14)15)49(42-58)47-32-46(40-62(41-47)53(10,11)12)35-57-25-28-59(29-26-57)51(4,5)6/h43-49H,18-42H2,1-17H3/t43-,44?,45-,46+,47?,49?/m1/s1
InChIKeyWCDBZXAVCAQDDO-JZCAUHIKSA-N
XLogP9.30
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.52
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine with MolForge

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Related Compounds

1-(cyclohexylmethyl)-4-(1,1-difluoro-3,3-dimethylbutyl)piperidine;1-(cyclohexylmethyl)-4-(3,3-dimethylbutyl)piperidine;N-(3,3-dimethylbutyl)-N,3,3-trimethylbutan-1-amine;N-(4,4-dimethylpentyl)-N,4,4-trimethylpentan-1-amine;N,3,3-trimethyl-N-(2-piperidin-1-ylethyl)butan-1-amine;N,3,3-trimethyl-N-(3-piperidin-1-ylpropyl)butan-1-amine;N,4,4-trimethyl-N-(3-piperidin-1-ylpropyl)pentan-1-amine
CID 157314956
Bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);1,4-di(propan-2-yl)piperazine;1,2-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)piperidine;bis(1,4-di(propan-2-yl)piperidine)
CID 164947690
1-[1,3-Bis[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylpiperidin-1-ium-1-yl]propan-2-yl]-4-[1-[1,3-bis[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylpiperidin-1-ium-1-yl]propan-2-yl]-1-methylpiperidin-1-ium-4-yl]-1-methylpiperidin-1-ium
CID 54501538
1-Hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 57831551
N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)nonan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
CID 67680686
1-methyl-N-(1-methylpiperidin-4-yl)-N-[1,2,2-tris(1-methylpiperidin-4-yl)ethyl]piperidin-4-amine
CID 67680689
N-[2,2-bis(1-methylpiperidin-4-yl)tetradecyl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
CID 67680708
N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine;N,N'-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexane-1,6-diamine
CID 88787024
2,2,3,4-Tetrakis(1-ethylpiperidin-4-yl)-3-[1-(2-methylpropyl)piperidin-4-yl]-5-piperidin-4-yl-5-(2-piperidin-1-ylethyl)-1-propan-2-ylpiperidine
CID 91801630
1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine
CID 134339698
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
1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine
CID 134582770

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine?
The IUPAC name of 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine (CID 170391846) is 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine?
The canonical SMILES for 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine is CC(C)(C)C1CCN(C[C@H]2CCCN(C(C)(C)CC3C[C@H](CN4CCN(C(C)(C)C)C(C5C[C@@H](CN6CCN(C(C)(C)C)CC6)CN(C(C)(C)C)C5)C4)CN(C(C)(C)C)C3)C2)CC1.
What is the InChIKey of 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine?
The InChIKey is WCDBZXAVCAQDDO-JZCAUHIKSA-N. The full InChI is InChI=1S/C55H108N8/c1-50(2,3)48-20-23-56(24-21-48)34-43-19-18-22-60(37-43)55(16,17)33-44-31-45(39-61(38-44)52(7,8)9)36-58-27-30-63(54(13,14)15)49(42-58)47-32-46(40-62(41-47)53(10,11)12)35-57-25-28-59(29-26-57)51(4,5)6/h43-49H,18-42H2,1-17H3/t43-,44?,45-,46+,47?,49?/m1/s1.
What are the key properties of 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine?
1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine has a molecular weight of 881.52 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(5S)-1-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-3-yl]-4-[[(3R)-1-tert-butyl-5-[2-[(3R)-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-3-yl]methyl]piperazine is sourced from PubChem (CID 170391846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).