(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane

C20H31N3 — CID 163653681

IUPAC(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCC1(C)C[C@@H]2CNC[C@H]1N(c1ccc(N3CCCCC3)cc1)C2
InChIInChI=1S/C20H31N3/c1-20(2)12-16-13-21-14-19(20)23(15-16)18-8-6-17(7-9-18)22-10-4-3-5-11-22/h6-9,16,19,21H,3-5,10-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyPOIGSBSTPIVJDB-VQIMIIECSA-N
MW313.49 g/mol
LogP3.50
Rot. Bonds2

About (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 163653681) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID163653681
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCC1(C)C[C@@H]2CNC[C@H]1N(c1ccc(N3CCCCC3)cc1)C2
InChIInChI=1S/C20H31N3/c1-20(2)12-16-13-21-14-19(20)23(15-16)18-8-6-17(7-9-18)22-10-4-3-5-11-22/h6-9,16,19,21H,3-5,10-15H2,1-2H3/t16-,19-/m1/s1
InChIKeyPOIGSBSTPIVJDB-VQIMIIECSA-N
XLogP3.50
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane (CID 163653681) is (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane is CC1(C)C[C@@H]2CNC[C@H]1N(c1ccc(N3CCCCC3)cc1)C2.
What is the InChIKey of (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is POIGSBSTPIVJDB-VQIMIIECSA-N. The full InChI is InChI=1S/C20H31N3/c1-20(2)12-16-13-21-14-19(20)23(15-16)18-8-6-17(7-9-18)22-10-4-3-5-11-22/h6-9,16,19,21H,3-5,10-15H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 313.49 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-9,9-dimethyl-6-(4-piperidin-1-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 163653681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).