4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide

C30H42N4O — CID 171153752

IUPAC4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
SMILESO=C(CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H42N4O/c35-30(32-28-14-16-33(17-15-28)20-24-8-3-1-4-9-24)13-7-12-29-27-18-26(19-31-29)22-34(23-27)21-25-10-5-2-6-11-25/h1-6,8-11,26-29,31H,7,12-23H2,(H,32,35)/t26?,27?,29-/m1/s1
InChIKeyBZMICQCSOFAEBA-VMJMFXBVSA-N
MW474.69 g/mol
LogP4.05
Rot. Bonds9

About 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide

4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide (PubChem CID 171153752) has the molecular formula C30H42N4O and a molecular weight of 474.69 g/mol. Its IUPAC name is 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
PubChem CID171153752
Molecular FormulaC30H42N4O
Molecular Weight474.69 g/mol
Exact Mass474.34
IUPAC Name4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
SMILESO=C(CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H42N4O/c35-30(32-28-14-16-33(17-15-28)20-24-8-3-1-4-9-24)13-7-12-29-27-18-26(19-31-29)22-34(23-27)21-25-10-5-2-6-11-25/h1-6,8-11,26-29,31H,7,12-23H2,(H,32,35)/t26?,27?,29-/m1/s1
InChIKeyBZMICQCSOFAEBA-VMJMFXBVSA-N
XLogP4.05
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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,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-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
CID 171153756
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-(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-[(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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride
CID 171156459
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
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-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide
CID 171156454
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide?
The IUPAC name of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide (CID 171153752) is 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide.
What is the SMILES notation for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide?
The canonical SMILES for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide is O=C(CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide?
The InChIKey is BZMICQCSOFAEBA-VMJMFXBVSA-N. The full InChI is InChI=1S/C30H42N4O/c35-30(32-28-14-16-33(17-15-28)20-24-8-3-1-4-9-24)13-7-12-29-27-18-26(19-31-29)22-34(23-27)21-25-10-5-2-6-11-25/h1-6,8-11,26-29,31H,7,12-23H2,(H,32,35)/t26?,27?,29-/m1/s1.
What are the key properties of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide?
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide has a molecular weight of 474.69 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1-benzylpiperidin-4-yl)butanamide is sourced from PubChem (CID 171153752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).