(3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone

C12H17N3O2 — CID 171937521

IUPAC(3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
SMILESCn1cncc1C(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C12H17N3O2/c1-15-7-13-4-11(15)12(16)8-2-9-5-17-6-10(3-8)14-9/h4,7-10,14H,2-3,5-6H2,1H3
InChIKeyLKOKLBLMLCPBKZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.37
Rot. Bonds2

About (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone

(3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone (PubChem CID 171937521) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
PubChem CID171937521
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
SMILESCn1cncc1C(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C12H17N3O2/c1-15-7-13-4-11(15)12(16)8-2-9-5-17-6-10(3-8)14-9/h4,7-10,14H,2-3,5-6H2,1H3
InChIKeyLKOKLBLMLCPBKZ-UHFFFAOYSA-N
XLogP0.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Methylimidazol-4-yl)-piperidin-4-ylmethanone;hydrochloride
CID 66687557
4-(1-Methyl-1h-imidazole-5-carbonyl)piperidine
CID 66687558
1-(1H-imidazol-5-yl)-2-(oxan-4-yl)ethanone
CID 173069462
1-(1H-imidazol-5-yl)-5-methoxy-3-methylpentan-1-one
CID 173345785
1-(3-Methylimidazol-4-yl)-2-(oxan-4-yl)ethanone
CID 82896205
(3-Ethylimidazol-4-yl)-piperidin-4-ylmethanone
CID 84734163
(3-Ethylimidazol-4-yl)-piperidin-3-ylmethanone
CID 84734165
1-(3-Ethylimidazol-4-yl)-2-piperidin-4-ylethanone
CID 84735295
Piperidin-4-yl-(3-propan-2-ylimidazol-4-yl)methanone
CID 84735299
Piperidin-3-yl-(3-propan-2-ylimidazol-4-yl)methanone
CID 84735301
[1-(2-Aminoethyl)imidazol-4-yl]-(oxan-3-yl)methanone
CID 107501335
[1-(2-Aminoethyl)imidazol-4-yl]-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107501437

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone?
The IUPAC name of (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone (CID 171937521) is (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone.
What is the SMILES notation for (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone?
The canonical SMILES for (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone is Cn1cncc1C(=O)C1CC2COCC(C1)N2.
What is the InChIKey of (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone?
The InChIKey is LKOKLBLMLCPBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15-7-13-4-11(15)12(16)8-2-9-5-17-6-10(3-8)14-9/h4,7-10,14H,2-3,5-6H2,1H3.
What are the key properties of (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone?
(3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone has a molecular weight of 235.29 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone is sourced from PubChem (CID 171937521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).