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

C27H43Cl2N5O — CID 171156427

IUPAC4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]butanamide;dihydrochloride
SMILESCCN(Cc1cn(CC)nc1C)C(=O)CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2.Cl.Cl
InChIInChI=1S/C27H41N5O.2ClH/c1-4-31(19-25-20-32(5-2)29-21(25)3)27(33)13-9-12-26-24-14-23(15-28-26)17-30(18-24)16-22-10-7-6-8-11-22;;/h6-8,10-11,20,23-24,26,28H,4-5,9,12-19H2,1-3H3;2*1H/t23?,24?,26-;;/m1../s1
InChIKeyUZFOUBZUXRXCNU-DVMPLBIESA-N
MW524.58 g/mol
LogP4.68
Rot. Bonds10

About 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

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 (PubChem CID 171156427) has the molecular formula C27H43Cl2N5O and a molecular weight of 524.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]butanamide;dihydrochloride
PubChem CID171156427
Molecular FormulaC27H43Cl2N5O
Molecular Weight524.58 g/mol
Exact Mass523.28
IUPAC Name4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]butanamide;dihydrochloride
SMILESCCN(Cc1cn(CC)nc1C)C(=O)CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2.Cl.Cl
InChIInChI=1S/C27H41N5O.2ClH/c1-4-31(19-25-20-32(5-2)29-21(25)3)27(33)13-9-12-26-24-14-23(15-28-26)17-30(18-24)16-22-10-7-6-8-11-22;;/h6-8,10-11,20,23-24,26,28H,4-5,9,12-19H2,1-3H3;2*1H/t23?,24?,26-;;/m1../s1
InChIKeyUZFOUBZUXRXCNU-DVMPLBIESA-N
XLogP4.68
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156574
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
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride
CID 171153782
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride
CID 163339798
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide
CID 171156454
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 110195327
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-[(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
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 171153752
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 134804399
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
N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171703171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(Cc1cn(CC)nc1C)C(=O)CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is UZFOUBZUXRXCNU-DVMPLBIESA-N. The full InChI is InChI=1S/C27H41N5O.2ClH/c1-4-31(19-25-20-32(5-2)29-21(25)3)27(33)13-9-12-26-24-14-23(15-28-26)17-30(18-24)16-22-10-7-6-8-11-22;;/h6-8,10-11,20,23-24,26,28H,4-5,9,12-19H2,1-3H3;2*1H/t23?,24?,26-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 524.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171156427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).