5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole

C19H25N3O — CID 72844794

IUPAC5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)on1
InChIInChI=1S/C19H25N3O/c1-15-9-19(23-20-15)14-21-10-17-7-8-18(13-21)22(12-17)11-16-5-3-2-4-6-16/h2-6,9,17-18H,7-8,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyHCEHMABLWNIVHK-ZWKOTPCHSA-N
MW311.43 g/mol
LogP3.08
Rot. Bonds4

About 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole

5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 72844794) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID72844794
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)on1
InChIInChI=1S/C19H25N3O/c1-15-9-19(23-20-15)14-21-10-17-7-8-18(13-21)22(12-17)11-16-5-3-2-4-6-16/h2-6,9,17-18H,7-8,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyHCEHMABLWNIVHK-ZWKOTPCHSA-N
XLogP3.08
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138317
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70740384
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 133138226
(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74240576
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole (CID 72844794) is 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole is Cc1cc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)on1.
What is the InChIKey of 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is HCEHMABLWNIVHK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25N3O/c1-15-9-19(23-20-15)14-21-10-17-7-8-18(13-21)22(12-17)11-16-5-3-2-4-6-16/h2-6,9,17-18H,7-8,10-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole?
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 311.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 72844794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).