4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride

C27H49Cl4N5O — CID 163339866

IUPAC4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride
SMILESCCN1CCN(CCCNC(=O)CCC[C@H]2NC[C@@H]3C[C@H]2CN(Cc2ccccc2)C3)CC1.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H45N5O.4ClH/c1-2-30-14-16-31(17-15-30)13-7-12-28-27(33)11-6-10-26-25-18-24(19-29-26)21-32(22-25)20-23-8-4-3-5-9-23;;;;/h3-5,8-9,24-26,29H,2,6-7,10-22H2,1H3,(H,28,33);4*1H/t24-,25-,26+;;;;/m0..../s1
InChIKeyYKUPHFNGMHNJAJ-SPGNLBNMSA-N
MW601.54 g/mol
LogP4.10
Rot. Bonds11

About 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride

4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride (PubChem CID 163339866) has the molecular formula C27H49Cl4N5O and a molecular weight of 601.54 g/mol. Its IUPAC name is 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride.

Molecular Properties

Compound Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride
PubChem CID163339866
Molecular FormulaC27H49Cl4N5O
Molecular Weight601.54 g/mol
Exact Mass599.27
IUPAC Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride
SMILESCCN1CCN(CCCNC(=O)CCC[C@H]2NC[C@@H]3C[C@H]2CN(Cc2ccccc2)C3)CC1.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H45N5O.4ClH/c1-2-30-14-16-31(17-15-30)13-7-12-28-27(33)11-6-10-26-25-18-24(19-29-26)21-32(22-25)20-23-8-4-3-5-9-23;;;;/h3-5,8-9,24-26,29H,2,6-7,10-22H2,1H3,(H,28,33);4*1H/t24-,25-,26+;;;;/m0..../s1
InChIKeyYKUPHFNGMHNJAJ-SPGNLBNMSA-N
XLogP4.10
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride 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

4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
CID 134804739
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride
CID 171156459
4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride
CID 171154263
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
CID 171153756
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 134804399
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 171153752
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195321
N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171703171
N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156602
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-(4-cyclohexylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146071835
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195324
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]butanamide;dihydrochloride
CID 171156427

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride?
The IUPAC name of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride (CID 163339866) is 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride.
What is the SMILES notation for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride?
The canonical SMILES for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride is CCN1CCN(CCCNC(=O)CCC[C@H]2NC[C@@H]3C[C@H]2CN(Cc2ccccc2)C3)CC1.Cl.Cl.Cl.Cl.
What is the InChIKey of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride?
The InChIKey is YKUPHFNGMHNJAJ-SPGNLBNMSA-N. The full InChI is InChI=1S/C27H45N5O.4ClH/c1-2-30-14-16-31(17-15-30)13-7-12-28-27(33)11-6-10-26-25-18-24(19-29-26)21-32(22-25)20-23-8-4-3-5-9-23;;;;/h3-5,8-9,24-26,29H,2,6-7,10-22H2,1H3,(H,28,33);4*1H/t24-,25-,26+;;;;/m0..../s1.
What are the key properties of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride?
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride has a molecular weight of 601.54 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride is sourced from PubChem (CID 163339866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).