(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane

C15H27Cl2N — CID 53343187

IUPAC(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane
SMILESCCCCCCCN1[C@H]2CC[C@H](Cl)[C@@H]1CC[C@H]2Cl
InChIInChI=1S/C15H27Cl2N/c1-2-3-4-5-6-11-18-14-9-7-12(16)15(18)10-8-13(14)17/h12-15H,2-11H2,1H3/t12-,13+,14-,15-/m0/s1
InChIKeyYAFIJTOGTGBVSC-XGUBFFRZSA-N
MW292.29 g/mol
LogP4.80
Rot. Bonds6

About (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane

(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane (PubChem CID 53343187) has the molecular formula C15H27Cl2N and a molecular weight of 292.29 g/mol. Its IUPAC name is (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane
PubChem CID53343187
Molecular FormulaC15H27Cl2N
Molecular Weight292.29 g/mol
Exact Mass291.15
IUPAC Name(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane
SMILESCCCCCCCN1[C@H]2CC[C@H](Cl)[C@@H]1CC[C@H]2Cl
InChIInChI=1S/C15H27Cl2N/c1-2-3-4-5-6-11-18-14-9-7-12(16)15(18)10-8-13(14)17/h12-15H,2-11H2,1H3/t12-,13+,14-,15-/m0/s1
InChIKeyYAFIJTOGTGBVSC-XGUBFFRZSA-N
XLogP4.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane (CID 53343187) is (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane is CCCCCCCN1[C@H]2CC[C@H](Cl)[C@@H]1CC[C@H]2Cl.
What is the InChIKey of (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane?
The InChIKey is YAFIJTOGTGBVSC-XGUBFFRZSA-N. The full InChI is InChI=1S/C15H27Cl2N/c1-2-3-4-5-6-11-18-14-9-7-12(16)15(18)10-8-13(14)17/h12-15H,2-11H2,1H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane?
(1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane has a molecular weight of 292.29 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R)-2,6-dichloro-9-heptyl-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 53343187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).