3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C24H32N4O — CID 72883751

IUPAC3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1
InChIInChI=1S/C24H32N4O/c1-26(2)22-9-5-19(6-10-22)8-12-24(29)28-17-21-7-11-23(28)18-27(16-21)15-20-4-3-13-25-14-20/h3-6,9-10,13-14,21,23H,7-8,11-12,15-18H2,1-2H3/t21-,23+/m0/s1
InChIKeyHZCSNAGITBTHKY-JTHBVZDNSA-N
MW392.55 g/mol
LogP3.20
Rot. Bonds6

About 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 72883751) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID72883751
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1
InChIInChI=1S/C24H32N4O/c1-26(2)22-9-5-19(6-10-22)8-12-24(29)28-17-21-7-11-23(28)18-27(16-21)15-20-4-3-13-25-14-20/h3-6,9-10,13-14,21,23H,7-8,11-12,15-18H2,1-2H3/t21-,23+/m0/s1
InChIKeyHZCSNAGITBTHKY-JTHBVZDNSA-N
XLogP3.20
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72939006
[3-(dimethylamino)phenyl]-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70704869
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 72927087
3-(2-amino-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72850786
3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72932678
2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72919617
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione
CID 72837379
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70777376
(2,6-difluoro-4-methoxyphenyl)-[3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 156605061
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
3-phenyl-1-[(1R,5S)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133118031

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 72883751) is 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is CN(C)c1ccc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is HZCSNAGITBTHKY-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H32N4O/c1-26(2)22-9-5-19(6-10-22)8-12-24(29)28-17-21-7-11-23(28)18-27(16-21)15-20-4-3-13-25-14-20/h3-6,9-10,13-14,21,23H,7-8,11-12,15-18H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 392.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 72883751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).