3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole

C21H29N3O — CID 133115943

IUPAC3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole
SMILESCc1ccccc1CN1C[C@@H]2CC[C@H]1CN(Cc1c(C)noc1C)C2
InChIInChI=1S/C21H29N3O/c1-15-6-4-5-7-19(15)12-24-11-18-8-9-20(24)13-23(10-18)14-21-16(2)22-25-17(21)3/h4-7,18,20H,8-14H2,1-3H3/t18-,20+/m1/s1
InChIKeyBJWYUKQEMMHUCU-QUCCMNQESA-N
MW339.48 g/mol
LogP3.70
Rot. Bonds4

About 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole (PubChem CID 133115943) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole
PubChem CID133115943
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole
SMILESCc1ccccc1CN1C[C@@H]2CC[C@H]1CN(Cc1c(C)noc1C)C2
InChIInChI=1S/C21H29N3O/c1-15-6-4-5-7-19(15)12-24-11-18-8-9-20(24)13-23(10-18)14-21-16(2)22-25-17(21)3/h4-7,18,20H,8-14H2,1-3H3/t18-,20+/m1/s1
InChIKeyBJWYUKQEMMHUCU-QUCCMNQESA-N
XLogP3.70
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S,5R)-6-[(2,3-difluoro-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 72838432
2-[[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 72855069
3,5-dimethyl-4-[[(1S,5R)-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole
CID 72875542
2-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
CID 72890514
4-[[6-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 156606892
3,5-dimethyl-4-[[(1S,5R)-6-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole
CID 72864834
(2,4-difluorophenyl)-[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72925043
(5-chloro-2-hydroxyphenyl)-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133137641
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(oxan-4-yl)methanone
CID 72872464
[(1S,5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-methylthiophen-2-yl)methanone
CID 72877227
1-[(1R,5S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 133137783
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole
CID 72844794

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole (CID 133115943) is 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole is Cc1ccccc1CN1C[C@@H]2CC[C@H]1CN(Cc1c(C)noc1C)C2.
What is the InChIKey of 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole?
The InChIKey is BJWYUKQEMMHUCU-QUCCMNQESA-N. The full InChI is InChI=1S/C21H29N3O/c1-15-6-4-5-7-19(15)12-24-11-18-8-9-20(24)13-23(10-18)14-21-16(2)22-25-17(21)3/h4-7,18,20H,8-14H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole has a molecular weight of 339.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[(1R,5S)-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 133115943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).