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

C21H33ClN4O2 — CID 171703142

IUPAC1-morpholin-4-yl-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCC[C@H]1NC[C@@H]2C[C@@H]1CN(Cc1cccnc1)C2)N1CCOCC1
InChIInChI=1S/C21H32N4O2.ClH/c26-21(25-7-9-27-10-8-25)5-1-4-20-19-11-18(13-23-20)15-24(16-19)14-17-3-2-6-22-12-17;/h2-3,6,12,18-20,23H,1,4-5,7-11,13-16H2;1H/t18-,19+,20+;/m0./s1
InChIKeyIEDKDKIJURNIOZ-WUHLWKCASA-N
MW408.97 g/mol
LogP1.94
Rot. Bonds6

About 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

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 (PubChem CID 171703142) has the molecular formula C21H33ClN4O2 and a molecular weight of 408.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-morpholin-4-yl-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butan-1-one;hydrochloride
PubChem CID171703142
Molecular FormulaC21H33ClN4O2
Molecular Weight408.97 g/mol
Exact Mass408.23
IUPAC Name1-morpholin-4-yl-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCC[C@H]1NC[C@@H]2C[C@@H]1CN(Cc1cccnc1)C2)N1CCOCC1
InChIInChI=1S/C21H32N4O2.ClH/c26-21(25-7-9-27-10-8-25)5-1-4-20-19-11-18(13-23-20)15-24(16-19)14-17-3-2-6-22-12-17;/h2-3,6,12,18-20,23H,1,4-5,7-11,13-16H2;1H/t18-,19+,20+;/m0./s1
InChIKeyIEDKDKIJURNIOZ-WUHLWKCASA-N
XLogP1.94
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156574
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-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156602
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-[(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-[(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-[(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
1-morpholin-4-yl-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 84592394
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(CCC[C@H]1NC[C@@H]2C[C@@H]1CN(Cc1cccnc1)C2)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is IEDKDKIJURNIOZ-WUHLWKCASA-N. The full InChI is InChI=1S/C21H32N4O2.ClH/c26-21(25-7-9-27-10-8-25)5-1-4-20-19-11-18(13-23-20)15-24(16-19)14-17-3-2-6-22-12-17;/h2-3,6,12,18-20,23H,1,4-5,7-11,13-16H2;1H/t18-,19+,20+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 408.97 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171703142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).