1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride

C22H38ClN3O2 — CID 120988357

IUPAC1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)N1CCN(C(=O)CC3CCCCC3)CC1)C2
InChIInChI=1S/C22H37N3O2.ClH/c23-21-17-7-4-8-18(21)15-19(14-17)22(27)25-11-9-24(10-12-25)20(26)13-16-5-2-1-3-6-16;/h16-19,21H,1-15,23H2;1H
InChIKeyWKLRYYIJNWFACX-UHFFFAOYSA-N
MW412.02 g/mol
LogP3.20
Rot. Bonds3

About 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride

1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride (PubChem CID 120988357) has the molecular formula C22H38ClN3O2 and a molecular weight of 412.02 g/mol. Its IUPAC name is 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride
PubChem CID120988357
Molecular FormulaC22H38ClN3O2
Molecular Weight412.02 g/mol
Exact Mass411.27
IUPAC Name1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride
SMILESCl.NC1C2CCCC1CC(C(=O)N1CCN(C(=O)CC3CCCCC3)CC1)C2
InChIInChI=1S/C22H37N3O2.ClH/c23-21-17-7-4-8-18(21)15-19(14-17)22(27)25-11-9-24(10-12-25)20(26)13-16-5-2-1-3-6-16;/h16-19,21H,1-15,23H2;1H
InChIKeyWKLRYYIJNWFACX-UHFFFAOYSA-N
XLogP3.20
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.02
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride with MolForge

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Related Compounds

1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone
CID 120988358
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 120985208
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone;hydrochloride
CID 120983573
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone
CID 120983574
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-cyclopentylethanone
CID 39997538
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 120988116
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-cyclohexylethanone
CID 134029886
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylpiperidin-1-yl)methanone
CID 120986818
(9-amino-3-bicyclo[3.3.1]nonanyl)-morpholin-4-ylmethanone;hydrochloride
CID 120983451
2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 119735026
1-[4-(1-chloropiperidine-4-carbonyl)piperazin-1-yl]-2-cyclohexylethanone
CID 58615983
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 120993815

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride?
The IUPAC name of 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride (CID 120988357) is 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride?
The canonical SMILES for 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride is Cl.NC1C2CCCC1CC(C(=O)N1CCN(C(=O)CC3CCCCC3)CC1)C2.
What is the InChIKey of 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride?
The InChIKey is WKLRYYIJNWFACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2.ClH/c23-21-17-7-4-8-18(21)15-19(14-17)22(27)25-11-9-24(10-12-25)20(26)13-16-5-2-1-3-6-16;/h16-19,21H,1-15,23H2;1H.
What are the key properties of 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride?
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride has a molecular weight of 412.02 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-2-cyclohexylethanone;hydrochloride is sourced from PubChem (CID 120988357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).