3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone

C19H25N3O — CID 58201413

IUPAC3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone
SMILESO=C(C1CC=CCC1c1cccnc1)N1CC2CNCC(C2)C1
InChIInChI=1S/C19H25N3O/c23-19(22-12-14-8-15(13-22)10-21-9-14)18-6-2-1-5-17(18)16-4-3-7-20-11-16/h1-4,7,11,14-15,17-18,21H,5-6,8-10,12-13H2
InChIKeyORVVTBWVKXKSQQ-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.20
Rot. Bonds2

About 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone

3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone (PubChem CID 58201413) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone.

Molecular Properties

Compound Name3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone
PubChem CID58201413
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone
SMILESO=C(C1CC=CCC1c1cccnc1)N1CC2CNCC(C2)C1
InChIInChI=1S/C19H25N3O/c23-19(22-12-14-8-15(13-22)10-21-9-14)18-6-2-1-5-17(18)16-4-3-7-20-11-16/h1-4,7,11,14-15,17-18,21H,5-6,8-10,12-13H2
InChIKeyORVVTBWVKXKSQQ-UHFFFAOYSA-N
XLogP2.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone?
The IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone (CID 58201413) is 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone.
What is the SMILES notation for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone?
The canonical SMILES for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone is O=C(C1CC=CCC1c1cccnc1)N1CC2CNCC(C2)C1.
What is the InChIKey of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone?
The InChIKey is ORVVTBWVKXKSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c23-19(22-12-14-8-15(13-22)10-21-9-14)18-6-2-1-5-17(18)16-4-3-7-20-11-16/h1-4,7,11,14-15,17-18,21H,5-6,8-10,12-13H2.
What are the key properties of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone?
3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone has a molecular weight of 311.43 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(6-pyridin-3-ylcyclohex-3-en-1-yl)methanone is sourced from PubChem (CID 58201413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).