(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone

C26H29N3O2 — CID 171945431

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)C3CC4COCC(C3)N4Cc3ccccc3)c2)n1
InChIInChI=1S/C26H29N3O2/c1-18-11-19(2)29(27-18)23-10-6-9-21(12-23)26(30)22-13-24-16-31-17-25(14-22)28(24)15-20-7-4-3-5-8-20/h3-12,22,24-25H,13-17H2,1-2H3
InChIKeyXRKVYHZNPTXXSR-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.35
Rot. Bonds5

About (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone (PubChem CID 171945431) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
PubChem CID171945431
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1cc(C)n(-c2cccc(C(=O)C3CC4COCC(C3)N4Cc3ccccc3)c2)n1
InChIInChI=1S/C26H29N3O2/c1-18-11-19(2)29(27-18)23-10-6-9-21(12-23)26(30)22-13-24-16-31-17-25(14-22)28(24)15-20-7-4-3-5-8-20/h3-12,22,24-25H,13-17H2,1-2H3
InChIKeyXRKVYHZNPTXXSR-UHFFFAOYSA-N
XLogP4.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-fluorophenyl)methanone
CID 171950932
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 171948181
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-propan-2-ylphenyl)methanone
CID 171947789
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171943764
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(difluoromethyl)phenyl]methanone
CID 171947714
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 171949880
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(2,3-dimethylphenyl)methanone
CID 171944547
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-ethynylphenyl)methanone
CID 171944672
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile
CID 171939743
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950548

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone (CID 171945431) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone is Cc1cc(C)n(-c2cccc(C(=O)C3CC4COCC(C3)N4Cc3ccccc3)c2)n1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The InChIKey is XRKVYHZNPTXXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18-11-19(2)29(27-18)23-10-6-9-21(12-23)26(30)22-13-24-16-31-17-25(14-22)28(24)15-20-7-4-3-5-8-20/h3-12,22,24-25H,13-17H2,1-2H3.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone has a molecular weight of 415.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 171945431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).