4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide

C31H44N4O — CID 110195327

IUPAC4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCC[C@H]1NC[C@@H]2C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C31H44N4O/c1-33(21-26-13-15-29(16-14-26)35-17-6-3-7-18-35)31(36)12-8-11-30-28-19-27(20-32-30)23-34(24-28)22-25-9-4-2-5-10-25/h2,4-5,9-10,13-16,27-28,30,32H,3,6-8,11-12,17-24H2,1H3/t27-,28-,30+/m0/s1
InChIKeyPVAGETHTFSVSKS-TWLDFKIOSA-N
MW488.72 g/mol
LogP4.92
Rot. Bonds9

About 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide

4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide (PubChem CID 110195327) has the molecular formula C31H44N4O and a molecular weight of 488.72 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-piperidin-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
PubChem CID110195327
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCC[C@H]1NC[C@@H]2C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C31H44N4O/c1-33(21-26-13-15-29(16-14-26)35-17-6-3-7-18-35)31(36)12-8-11-30-28-19-27(20-32-30)23-34(24-28)22-25-9-4-2-5-10-25/h2,4-5,9-10,13-16,27-28,30,32H,3,6-8,11-12,17-24H2,1H3/t27-,28-,30+/m0/s1
InChIKeyPVAGETHTFSVSKS-TWLDFKIOSA-N
XLogP4.92
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride
CID 163339798
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-(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]-1-(4-cyclohexylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146071835
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)-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-[(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]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride
CID 163339866
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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
CID 171153756

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-piperidin-1-ylphenyl)methyl]butanamide?
The IUPAC name of 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) is 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide.
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-piperidin-1-ylphenyl)methyl]butanamide?
The canonical SMILES for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide is CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCC[C@H]1NC[C@@H]2C[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide?
The InChIKey is PVAGETHTFSVSKS-TWLDFKIOSA-N. The full InChI is InChI=1S/C31H44N4O/c1-33(21-26-13-15-29(16-14-26)35-17-6-3-7-18-35)31(36)12-8-11-30-28-19-27(20-32-30)23-34(24-28)22-25-9-4-2-5-10-25/h2,4-5,9-10,13-16,27-28,30,32H,3,6-8,11-12,17-24H2,1H3/t27-,28-,30+/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-piperidin-1-ylphenyl)methyl]butanamide?
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide has a molecular weight of 488.72 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-piperidin-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 110195327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).