(1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C20H29N5 — CID 70750347

IUPAC(1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCn1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)c(C)n1
InChIInChI=1S/C20H29N5/c1-3-25-14-19(16(2)22-25)13-24-12-18-4-5-20(24)15-23(11-18)10-17-6-8-21-9-7-17/h6-9,14,18,20H,3-5,10-13,15H2,1-2H3/t18-,20+/m0/s1
InChIKeyZSEMOSZZWSJPSX-AZUAARDMSA-N
MW339.49 g/mol
LogP2.70
Rot. Bonds5

About (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70750347) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70750347
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name(1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCn1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)c(C)n1
InChIInChI=1S/C20H29N5/c1-3-25-14-19(16(2)22-25)13-24-12-18-4-5-20(24)15-23(11-18)10-17-6-8-21-9-7-17/h6-9,14,18,20H,3-5,10-13,15H2,1-2H3/t18-,20+/m0/s1
InChIKeyZSEMOSZZWSJPSX-AZUAARDMSA-N
XLogP2.70
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-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

Related Compounds

(1R,5S)-6-[(4-imidazol-1-ylphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133119322
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70780001
(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133125844
3-[4-[[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]prop-2-yn-1-ol
CID 70758205
(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70740384
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
2-butoxy-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70776201
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133136094
(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70764615

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 70750347) is (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is CCn1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)c(C)n1.
What is the InChIKey of (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is ZSEMOSZZWSJPSX-AZUAARDMSA-N. The full InChI is InChI=1S/C20H29N5/c1-3-25-14-19(16(2)22-25)13-24-12-18-4-5-20(24)15-23(11-18)10-17-6-8-21-9-7-17/h6-9,14,18,20H,3-5,10-13,15H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 339.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70750347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).