(1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane

C12H24N2 — CID 139402735

IUPAC(1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane
SMILESCCCC(C)(CC)N1C[C@@H]2CNC[C@@H]21
InChIInChI=1S/C12H24N2/c1-4-6-12(3,5-2)14-9-10-7-13-8-11(10)14/h10-11,13H,4-9H2,1-3H3/t10-,11-,12?/m0/s1
InChIKeyTVXUJBIVKYZCEF-NDQFZYFBSA-N
MW196.34 g/mol
LogP1.86
Rot. Bonds4

About (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane

(1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 139402735) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane
PubChem CID139402735
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name(1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane
SMILESCCCC(C)(CC)N1C[C@@H]2CNC[C@@H]21
InChIInChI=1S/C12H24N2/c1-4-6-12(3,5-2)14-9-10-7-13-8-11(10)14/h10-11,13H,4-9H2,1-3H3/t10-,11-,12?/m0/s1
InChIKeyTVXUJBIVKYZCEF-NDQFZYFBSA-N
XLogP1.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane (CID 139402735) is (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane is CCCC(C)(CC)N1C[C@@H]2CNC[C@@H]21.
What is the InChIKey of (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is TVXUJBIVKYZCEF-NDQFZYFBSA-N. The full InChI is InChI=1S/C12H24N2/c1-4-6-12(3,5-2)14-9-10-7-13-8-11(10)14/h10-11,13H,4-9H2,1-3H3/t10-,11-,12?/m0/s1.
What are the key properties of (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane?
(1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 196.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(3-methylhexan-3-yl)-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 139402735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).