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

C17H25N5O — CID 133136652

IUPAC3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2C[C@@H]3CC[C@H]2CN(Cc2nc[nH]c2C)C3)on1
InChIInChI=1S/C17H25N5O/c1-12-5-16(23-20-12)9-22-7-14-3-4-15(22)8-21(6-14)10-17-13(2)18-11-19-17/h5,11,14-15H,3-4,6-10H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyLEBJUDQHGVGGOY-CABCVRRESA-N
MW315.42 g/mol
LogP2.11
Rot. Bonds4

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

3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole (PubChem CID 133136652) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole
PubChem CID133136652
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2C[C@@H]3CC[C@H]2CN(Cc2nc[nH]c2C)C3)on1
InChIInChI=1S/C17H25N5O/c1-12-5-16(23-20-12)9-22-7-14-3-4-15(22)8-21(6-14)10-17-13(2)18-11-19-17/h5,11,14-15H,3-4,6-10H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyLEBJUDQHGVGGOY-CABCVRRESA-N
XLogP2.11
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole (CID 133136652) is 3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole is Cc1cc(CN2C[C@@H]3CC[C@H]2CN(Cc2nc[nH]c2C)C3)on1.
What is the InChIKey of 3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole?
The InChIKey is LEBJUDQHGVGGOY-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N5O/c1-12-5-16(23-20-12)9-22-7-14-3-4-15(22)8-21(6-14)10-17-13(2)18-11-19-17/h5,11,14-15H,3-4,6-10H2,1-2H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of 3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole?
3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole has a molecular weight of 315.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 133136652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).