(1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane

C37H69N5 — CID 156551213

IUPAC(1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CCN(CC2[C@H]3CN(C(C)(C)CC4CN(CC5[C@H]6CN(C(C)(C)C)C[C@@H]56)CCN4C(C)(C)C)C[C@@H]23)CC1
InChIInChI=1S/C37H69N5/c1-34(2,3)26-12-14-38(15-13-26)20-28-32-24-41(25-33(28)32)37(10,11)18-27-19-39(16-17-42(27)36(7,8)9)21-29-30-22-40(23-31(29)30)35(4,5)6/h26-33H,12-25H2,1-11H3/t27?,28?,29?,30-,31+,32-,33+
InChIKeyCMTSQGHJYGYBOA-HFENJCPLSA-N
MW583.99 g/mol
LogP5.85
Rot. Bonds7

About (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 156551213) has the molecular formula C37H69N5 and a molecular weight of 583.99 g/mol. Its IUPAC name is (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID156551213
Molecular FormulaC37H69N5
Molecular Weight583.99 g/mol
Exact Mass583.56
IUPAC Name(1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CCN(CC2[C@H]3CN(C(C)(C)CC4CN(CC5[C@H]6CN(C(C)(C)C)C[C@@H]56)CCN4C(C)(C)C)C[C@@H]23)CC1
InChIInChI=1S/C37H69N5/c1-34(2,3)26-12-14-38(15-13-26)20-28-32-24-41(25-33(28)32)37(10,11)18-27-19-39(16-17-42(27)36(7,8)9)21-29-30-22-40(23-31(29)30)35(4,5)6/h26-33H,12-25H2,1-11H3/t27?,28?,29?,30-,31+,32-,33+
InChIKeyCMTSQGHJYGYBOA-HFENJCPLSA-N
XLogP5.85
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.99
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane (CID 156551213) is (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is CC(C)(C)C1CCN(CC2[C@H]3CN(C(C)(C)CC4CN(CC5[C@H]6CN(C(C)(C)C)C[C@@H]56)CCN4C(C)(C)C)C[C@@H]23)CC1.
What is the InChIKey of (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is CMTSQGHJYGYBOA-HFENJCPLSA-N. The full InChI is InChI=1S/C37H69N5/c1-34(2,3)26-12-14-38(15-13-26)20-28-32-24-41(25-33(28)32)37(10,11)18-27-19-39(16-17-42(27)36(7,8)9)21-29-30-22-40(23-31(29)30)35(4,5)6/h26-33H,12-25H2,1-11H3/t27?,28?,29?,30-,31+,32-,33+.
What are the key properties of (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 583.99 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 156551213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).