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

C21H35ClN4O — CID 171156574

IUPACN,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
SMILESCCN(CC)C(=O)CCC[C@H]1NCC2CC1CN(Cc1cccnc1)C2.Cl
InChIInChI=1S/C21H34N4O.ClH/c1-3-25(4-2)21(26)9-5-8-20-19-11-18(13-23-20)15-24(16-19)14-17-7-6-10-22-12-17;/h6-7,10,12,18-20,23H,3-5,8-9,11,13-16H2,1-2H3;1H/t18?,19?,20-;/m1./s1
InChIKeyDEVGTKGMPNXBKS-VJJOGWKDSA-N
MW394.99 g/mol
LogP2.95
Rot. Bonds8

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

N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride (PubChem CID 171156574) has the molecular formula C21H35ClN4O and a molecular weight of 394.99 g/mol. Its IUPAC name is N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
PubChem CID171156574
Molecular FormulaC21H35ClN4O
Molecular Weight394.99 g/mol
Exact Mass394.25
IUPAC NameN,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
SMILESCCN(CC)C(=O)CCC[C@H]1NCC2CC1CN(Cc1cccnc1)C2.Cl
InChIInChI=1S/C21H34N4O.ClH/c1-3-25(4-2)21(26)9-5-8-20-19-11-18(13-23-20)15-24(16-19)14-17-7-6-10-22-12-17;/h6-7,10,12,18-20,23H,3-5,8-9,11,13-16H2,1-2H3;1H/t18?,19?,20-;/m1./s1
InChIKeyDEVGTKGMPNXBKS-VJJOGWKDSA-N
XLogP2.95
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.99
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-(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
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
N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide
CID 171156595
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-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide
CID 171156454
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-(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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
The IUPAC name of N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride (CID 171156574) is N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride is CCN(CC)C(=O)CCC[C@H]1NCC2CC1CN(Cc1cccnc1)C2.Cl.
What is the InChIKey of N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
The InChIKey is DEVGTKGMPNXBKS-VJJOGWKDSA-N. The full InChI is InChI=1S/C21H34N4O.ClH/c1-3-25(4-2)21(26)9-5-8-20-19-11-18(13-23-20)15-24(16-19)14-17-7-6-10-22-12-17;/h6-7,10,12,18-20,23H,3-5,8-9,11,13-16H2,1-2H3;1H/t18?,19?,20-;/m1./s1.
What are the key properties of N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride?
N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride has a molecular weight of 394.99 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 171156574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).