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

C22H37ClN4O — CID 171156602

IUPACN-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
SMILESCC(C)CCNC(=O)CCC[C@H]1NCC2CC1CN(Cc1cccnc1)C2.Cl
InChIInChI=1S/C22H36N4O.ClH/c1-17(2)8-10-24-22(27)7-3-6-21-20-11-19(13-25-21)15-26(16-20)14-18-5-4-9-23-12-18;/h4-5,9,12,17,19-21,25H,3,6-8,10-11,13-16H2,1-2H3,(H,24,27);1H/t19?,20?,21-;/m1./s1
InChIKeyLSHMEYVRPOETKF-LCGMVEOASA-N
MW409.02 g/mol
LogP3.25
Rot. Bonds9

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

N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride (PubChem CID 171156602) has the molecular formula C22H37ClN4O and a molecular weight of 409.02 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
PubChem CID171156602
Molecular FormulaC22H37ClN4O
Molecular Weight409.02 g/mol
Exact Mass408.27
IUPAC NameN-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
SMILESCC(C)CCNC(=O)CCC[C@H]1NCC2CC1CN(Cc1cccnc1)C2.Cl
InChIInChI=1S/C22H36N4O.ClH/c1-17(2)8-10-24-22(27)7-3-6-21-20-11-19(13-25-21)15-26(16-20)14-18-5-4-9-23-12-18;/h4-5,9,12,17,19-21,25H,3,6-8,10-11,13-16H2,1-2H3,(H,24,27);1H/t19?,20?,21-;/m1./s1
InChIKeyLSHMEYVRPOETKF-LCGMVEOASA-N
XLogP3.25
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.02
LogP ≤ 53.25
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-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171703171
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
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-[(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-[(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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride
CID 171156459
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 171153752

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
The IUPAC name of N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride (CID 171156602) is N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride.
What is the SMILES notation for N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
The canonical SMILES for N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride is CC(C)CCNC(=O)CCC[C@H]1NCC2CC1CN(Cc1cccnc1)C2.Cl.
What is the InChIKey of N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
The InChIKey is LSHMEYVRPOETKF-LCGMVEOASA-N. The full InChI is InChI=1S/C22H36N4O.ClH/c1-17(2)8-10-24-22(27)7-3-6-21-20-11-19(13-25-21)15-26(16-20)14-18-5-4-9-23-12-18;/h4-5,9,12,17,19-21,25H,3,6-8,10-11,13-16H2,1-2H3,(H,24,27);1H/t19?,20?,21-;/m1./s1.
What are the key properties of N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride has a molecular weight of 409.02 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 171156602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).