(1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C20H28N4 — CID 155563543

IUPAC(1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCN1C[C@@H]2CC[C@H]1CN(Cc1cccc(-n3cccn3)c1)C2
InChIInChI=1S/C20H28N4/c1-2-10-23-15-18-7-8-20(23)16-22(14-18)13-17-5-3-6-19(12-17)24-11-4-9-21-24/h3-6,9,11-12,18,20H,2,7-8,10,13-16H2,1H3/t18-,20+/m1/s1
InChIKeyWXHBMRNGSSWEHC-QUCCMNQESA-N
MW324.47 g/mol
LogP3.18
Rot. Bonds5

About (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 155563543) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID155563543
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name(1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCN1C[C@@H]2CC[C@H]1CN(Cc1cccc(-n3cccn3)c1)C2
InChIInChI=1S/C20H28N4/c1-2-10-23-15-18-7-8-20(23)16-22(14-18)13-17-5-3-6-19(12-17)24-11-4-9-21-24/h3-6,9,11-12,18,20H,2,7-8,10,13-16H2,1H3/t18-,20+/m1/s1
InChIKeyWXHBMRNGSSWEHC-QUCCMNQESA-N
XLogP3.18
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane 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 (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 155563543) is (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is CCCN1C[C@@H]2CC[C@H]1CN(Cc1cccc(-n3cccn3)c1)C2.
What is the InChIKey of (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is WXHBMRNGSSWEHC-QUCCMNQESA-N. The full InChI is InChI=1S/C20H28N4/c1-2-10-23-15-18-7-8-20(23)16-22(14-18)13-17-5-3-6-19(12-17)24-11-4-9-21-24/h3-6,9,11-12,18,20H,2,7-8,10,13-16H2,1H3/t18-,20+/m1/s1.
What are the key properties of (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 324.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-propyl-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 155563543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).