(1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane

C24H46N4 — CID 176841867

IUPAC(1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CCC(N2CCC(CN3C[C@@H]4C[C@H]3CN4C(C)(C)C)CC2)CC1
InChIInChI=1S/C24H46N4/c1-23(2,3)27-13-9-20(10-14-27)25-11-7-19(8-12-25)16-26-17-22-15-21(26)18-28(22)24(4,5)6/h19-22H,7-18H2,1-6H3/t21-,22-/m0/s1
InChIKeyQLTFWFRGMKYVJK-VXKWHMMOSA-N
MW390.66 g/mol
LogP3.52
Rot. Bonds3

About (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176841867) has the molecular formula C24H46N4 and a molecular weight of 390.66 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176841867
Molecular FormulaC24H46N4
Molecular Weight390.66 g/mol
Exact Mass390.37
IUPAC Name(1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CCC(N2CCC(CN3C[C@@H]4C[C@H]3CN4C(C)(C)C)CC2)CC1
InChIInChI=1S/C24H46N4/c1-23(2,3)27-13-9-20(10-14-27)25-11-7-19(8-12-25)16-26-17-22-15-21(26)18-28(22)24(4,5)6/h19-22H,7-18H2,1-6H3/t21-,22-/m0/s1
InChIKeyQLTFWFRGMKYVJK-VXKWHMMOSA-N
XLogP3.52
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.66
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841722
2-tert-butyl-5-[(4-tert-butylcyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841596
2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841736
1-tert-butyl-4-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazine
CID 176841742
1-tert-butyl-4-[1-[[(3R)-1-tert-butylpyrrolidin-3-yl]methyl]piperidin-4-yl]piperazine
CID 168727139
(1R,4R)-2-tert-butyl-5-(2,2-dimethylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 59783677
(1S,4S)-2-(1-tert-butylpiperidin-4-yl)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane
CID 171736034
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615945
1-tert-butyl-4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidine
CID 177072543
1-tert-butyl-4-(3-fluoropyrrolidin-1-yl)piperidine
CID 58364985
3-[4-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylbutan-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 167053533

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 176841867) is (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1CCC(N2CCC(CN3C[C@@H]4C[C@H]3CN4C(C)(C)C)CC2)CC1.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is QLTFWFRGMKYVJK-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H46N4/c1-23(2,3)27-13-9-20(10-14-27)25-11-7-19(8-12-25)16-26-17-22-15-21(26)18-28(22)24(4,5)6/h19-22H,7-18H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 390.66 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-[[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176841867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).