N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride

C24H33ClN4O — CID 171703171

IUPACN-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
SMILESCl.O=C(CCC[C@H]1NC[C@@H]2C[C@H]1CN(Cc1cccnc1)C2)NCc1ccccc1
InChIInChI=1S/C24H32N4O.ClH/c29-24(27-14-19-6-2-1-3-7-19)10-4-9-23-22-12-21(15-26-23)17-28(18-22)16-20-8-5-11-25-13-20;/h1-3,5-8,11,13,21-23,26H,4,9-10,12,14-18H2,(H,27,29);1H/t21-,22-,23+;/m0./s1
InChIKeyGNVVPAMDYMGKNG-WYDYMJQDSA-N
MW429.01 g/mol
LogP3.40
Rot. Bonds8

About N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride

N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride (PubChem CID 171703171) has the molecular formula C24H33ClN4O and a molecular weight of 429.01 g/mol. Its IUPAC name is N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
PubChem CID171703171
Molecular FormulaC24H33ClN4O
Molecular Weight429.01 g/mol
Exact Mass428.23
IUPAC NameN-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
SMILESCl.O=C(CCC[C@H]1NC[C@@H]2C[C@H]1CN(Cc1cccnc1)C2)NCc1ccccc1
InChIInChI=1S/C24H32N4O.ClH/c29-24(27-14-19-6-2-1-3-7-19)10-4-9-23-22-12-21(15-26-23)17-28(18-22)16-20-8-5-11-25-13-20;/h1-3,5-8,11,13,21-23,26H,4,9-10,12,14-18H2,(H,27,29);1H/t21-,22-,23+;/m0./s1
InChIKeyGNVVPAMDYMGKNG-WYDYMJQDSA-N
XLogP3.40
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethylpropyl)-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171703123
N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156602
N-(2,2-dimethylpropyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide
CID 171156603
N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide
CID 171156595
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 134804399
N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156574
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
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-[(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)-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-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
CID 134804739

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
The IUPAC name of N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride (CID 171703171) is N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride.
What is the SMILES notation for N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
The canonical SMILES for N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride is Cl.O=C(CCC[C@H]1NC[C@@H]2C[C@H]1CN(Cc1cccnc1)C2)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
The InChIKey is GNVVPAMDYMGKNG-WYDYMJQDSA-N. The full InChI is InChI=1S/C24H32N4O.ClH/c29-24(27-14-19-6-2-1-3-7-19)10-4-9-23-22-12-21(15-26-23)17-28(18-22)16-20-8-5-11-25-13-20;/h1-3,5-8,11,13,21-23,26H,4,9-10,12,14-18H2,(H,27,29);1H/t21-,22-,23+;/m0./s1.
What are the key properties of N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride has a molecular weight of 429.01 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 171703171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).