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

C30H44Cl2N4O2 — CID 163339798

IUPAC4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCC[C@H]1NC[C@@H]2C[C@H]1CN(Cc1ccccc1)C2.Cl.Cl
InChIInChI=1S/C30H42N4O2.2ClH/c1-32(20-25-10-12-28(13-11-25)34-14-16-36-17-15-34)30(35)9-5-8-29-27-18-26(19-31-29)22-33(23-27)21-24-6-3-2-4-7-24;;/h2-4,6-7,10-13,26-27,29,31H,5,8-9,14-23H2,1H3;2*1H/t26-,27-,29+;;/m0../s1
InChIKeyAOCWSZAYLJSFJG-JQWMBOHNSA-N
MW563.61 g/mol
LogP4.61
Rot. Bonds9

About 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

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 (PubChem CID 163339798) has the molecular formula C30H44Cl2N4O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride
PubChem CID163339798
Molecular FormulaC30H44Cl2N4O2
Molecular Weight563.61 g/mol
Exact Mass562.28
IUPAC Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCC[C@H]1NC[C@@H]2C[C@H]1CN(Cc1ccccc1)C2.Cl.Cl
InChIInChI=1S/C30H42N4O2.2ClH/c1-32(20-25-10-12-28(13-11-25)34-14-16-36-17-15-34)30(35)9-5-8-29-27-18-26(19-31-29)22-33(23-27)21-24-6-3-2-4-7-24;;/h2-4,6-7,10-13,26-27,29,31H,5,8-9,14-23H2,1H3;2*1H/t26-,27-,29+;;/m0../s1
InChIKeyAOCWSZAYLJSFJG-JQWMBOHNSA-N
XLogP4.61
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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-piperidin-1-ylphenyl)methyl]butanamide
CID 110195327
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
1-morpholin-4-yl-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butan-1-one;hydrochloride
CID 171703142
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-[(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
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-(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-[(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-cyclohexylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146071835
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

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-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCC[C@H]1NC[C@@H]2C[C@H]1CN(Cc1ccccc1)C2.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is AOCWSZAYLJSFJG-JQWMBOHNSA-N. The full InChI is InChI=1S/C30H42N4O2.2ClH/c1-32(20-25-10-12-28(13-11-25)34-14-16-36-17-15-34)30(35)9-5-8-29-27-18-26(19-31-29)22-33(23-27)21-24-6-3-2-4-7-24;;/h2-4,6-7,10-13,26-27,29,31H,5,8-9,14-23H2,1H3;2*1H/t26-,27-,29+;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 563.61 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 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-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride is sourced from PubChem (CID 163339798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).