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

C30H42N4O — CID 110195321

IUPAC4-[(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
SMILESCc1ccc(CN2CCN(C(=O)CCC[C@H]3NC[C@@H]4C[C@H]3CN(Cc3ccccc3)C4)CC2)cc1
InChIInChI=1S/C30H42N4O/c1-24-10-12-26(13-11-24)20-32-14-16-34(17-15-32)30(35)9-5-8-29-28-18-27(19-31-29)22-33(23-28)21-25-6-3-2-4-7-25/h2-4,6-7,10-13,27-29,31H,5,8-9,14-23H2,1H3/t27-,28-,29+/m0/s1
InChIKeyALTZCHIODXOARC-YTCPBCGMSA-N
MW474.69 g/mol
LogP3.92
Rot. Bonds8

About 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

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 (PubChem CID 110195321) has the molecular formula C30H42N4O and a molecular weight of 474.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID110195321
Molecular FormulaC30H42N4O
Molecular Weight474.69 g/mol
Exact Mass474.34
IUPAC Name4-[(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
SMILESCc1ccc(CN2CCN(C(=O)CCC[C@H]3NC[C@@H]4C[C@H]3CN(Cc3ccccc3)C4)CC2)cc1
InChIInChI=1S/C30H42N4O/c1-24-10-12-26(13-11-24)20-32-14-16-34(17-15-32)30(35)9-5-8-29-28-18-27(19-31-29)22-33(23-28)21-25-6-3-2-4-7-25/h2-4,6-7,10-13,27-29,31H,5,8-9,14-23H2,1H3/t27-,28-,29+/m0/s1
InChIKeyALTZCHIODXOARC-YTCPBCGMSA-N
XLogP3.92
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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
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,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
CID 134804739
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butan-1-one;hydrochloride
CID 171703172
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-(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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CN2CCN(C(=O)CCC[C@H]3NC[C@@H]4C[C@H]3CN(Cc3ccccc3)C4)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is ALTZCHIODXOARC-YTCPBCGMSA-N. The full InChI is InChI=1S/C30H42N4O/c1-24-10-12-26(13-11-24)20-32-14-16-34(17-15-32)30(35)9-5-8-29-28-18-27(19-31-29)22-33(23-28)21-25-6-3-2-4-7-25/h2-4,6-7,10-13,27-29,31H,5,8-9,14-23H2,1H3/t27-,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.69 g/mol, XLogP of 3.92, 8 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]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110195321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).