[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

C21H31N3O — CID 90653096

IUPAC[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCN1CCN(Cc2ccc(C(=O)N3C[C@@H]4CCC[C@H](C4)C3)cc2)CC1
InChIInChI=1S/C21H31N3O/c1-22-9-11-23(12-10-22)14-17-5-7-20(8-6-17)21(25)24-15-18-3-2-4-19(13-18)16-24/h5-8,18-19H,2-4,9-16H2,1H3/t18-,19-/m1/s1
InChIKeyCTQTVSGXNJBPNL-RTBURBONSA-N
MW341.50 g/mol
LogP2.70
Rot. Bonds3

About [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 90653096) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID90653096
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCN1CCN(Cc2ccc(C(=O)N3C[C@@H]4CCC[C@H](C4)C3)cc2)CC1
InChIInChI=1S/C21H31N3O/c1-22-9-11-23(12-10-22)14-17-5-7-20(8-6-17)21(25)24-15-18-3-2-4-19(13-18)16-24/h5-8,18-19H,2-4,9-16H2,1H3/t18-,19-/m1/s1
InChIKeyCTQTVSGXNJBPNL-RTBURBONSA-N
XLogP2.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride
CID 120659961
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 110903145
(4-methylpiperazin-1-yl)-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43924483
[4-(1-aminoethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119516982
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 72922431
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
(3-hydroxyazetidin-1-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 74236555
N-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 91373409
(4-amino-2-methylpiperidin-1-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 122149103
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
(3-hydroxypiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 111536594
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (CID 90653096) is [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is CN1CCN(Cc2ccc(C(=O)N3C[C@@H]4CCC[C@H](C4)C3)cc2)CC1.
What is the InChIKey of [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is CTQTVSGXNJBPNL-RTBURBONSA-N. The full InChI is InChI=1S/C21H31N3O/c1-22-9-11-23(12-10-22)14-17-5-7-20(8-6-17)21(25)24-15-18-3-2-4-19(13-18)16-24/h5-8,18-19H,2-4,9-16H2,1H3/t18-,19-/m1/s1.
What are the key properties of [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone has a molecular weight of 341.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 90653096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).