(1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane

C24H46N2 — CID 129196508

IUPAC(1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)CC1CCC(CC(C)N2C[C@@H]3C[C@@H]3[C@H]2C(C)C)CN1C(C)(C)C
InChIInChI=1S/C24H46N2/c1-16(2)11-21-10-9-19(14-26(21)24(6,7)8)12-18(5)25-15-20-13-22(20)23(25)17(3)4/h16-23H,9-15H2,1-8H3/t18?,19?,20-,21?,22-,23+/m0/s1
InChIKeyQVLXBMFIJOEGPQ-UBOLLCRFSA-N
MW362.65 g/mol
LogP5.67
Rot. Bonds6

About (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane

(1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 129196508) has the molecular formula C24H46N2 and a molecular weight of 362.65 g/mol. Its IUPAC name is (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID129196508
Molecular FormulaC24H46N2
Molecular Weight362.65 g/mol
Exact Mass362.37
IUPAC Name(1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)CC1CCC(CC(C)N2C[C@@H]3C[C@@H]3[C@H]2C(C)C)CN1C(C)(C)C
InChIInChI=1S/C24H46N2/c1-16(2)11-21-10-9-19(14-26(21)24(6,7)8)12-18(5)25-15-20-13-22(20)23(25)17(3)4/h16-23H,9-15H2,1-8H3/t18?,19?,20-,21?,22-,23+/m0/s1
InChIKeyQVLXBMFIJOEGPQ-UBOLLCRFSA-N
XLogP5.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 129196508) is (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane is CC(C)CC1CCC(CC(C)N2C[C@@H]3C[C@@H]3[C@H]2C(C)C)CN1C(C)(C)C.
What is the InChIKey of (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is QVLXBMFIJOEGPQ-UBOLLCRFSA-N. The full InChI is InChI=1S/C24H46N2/c1-16(2)11-21-10-9-19(14-26(21)24(6,7)8)12-18(5)25-15-20-13-22(20)23(25)17(3)4/h16-23H,9-15H2,1-8H3/t18?,19?,20-,21?,22-,23+/m0/s1.
What are the key properties of (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane?
(1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 362.65 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-[1-[1-tert-butyl-6-(2-methylpropyl)piperidin-3-yl]propan-2-yl]-2-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129196508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).