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

C19H24N6O — CID 133123309

IUPAC4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
SMILESCc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(Cc1cccc3nonc13)C2
InChIInChI=1S/C19H24N6O/c1-13-18(21-12-20-13)11-24-7-14-5-6-16(10-24)25(8-14)9-15-3-2-4-17-19(15)23-26-22-17/h2-4,12,14,16H,5-11H2,1H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyFTMCLRWBBHKGLM-ZBFHGGJFSA-N
MW352.44 g/mol
LogP2.35
Rot. Bonds4

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

4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 133123309) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID133123309
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
SMILESCc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(Cc1cccc3nonc13)C2
InChIInChI=1S/C19H24N6O/c1-13-18(21-12-20-13)11-24-7-14-5-6-16(10-24)25(8-14)9-15-3-2-4-17-19(15)23-26-22-17/h2-4,12,14,16H,5-11H2,1H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyFTMCLRWBBHKGLM-ZBFHGGJFSA-N
XLogP2.35
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 155551958
(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133119832
[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133132355
3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 72907853
3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 172873867
4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine
CID 72919019
(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72863275
N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide
CID 95211325
3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72896556
[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinolin-6-ylmethanone
CID 133125355
2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70747511
1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 70724050

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole (CID 133123309) is 4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole is Cc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(Cc1cccc3nonc13)C2.
What is the InChIKey of 4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is FTMCLRWBBHKGLM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H24N6O/c1-13-18(21-12-20-13)11-24-7-14-5-6-16(10-24)25(8-14)9-15-3-2-4-17-19(15)23-26-22-17/h2-4,12,14,16H,5-11H2,1H3,(H,20,21)/t14-,16+/m1/s1.
What are the key properties of 4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole?
4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 352.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 133123309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).