3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline

C16H18IN3 — CID 87961035

IUPAC3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline
SMILESIc1nc2ccccc2cc1N1CCN2CCCC1C2
InChIInChI=1S/C16H18IN3/c17-16-15(10-12-4-1-2-6-14(12)18-16)20-9-8-19-7-3-5-13(20)11-19/h1-2,4,6,10,13H,3,5,7-9,11H2
InChIKeyBYGZSFRZJCSVRR-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.12
Rot. Bonds1

About 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline

3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline (PubChem CID 87961035) has the molecular formula C16H18IN3 and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline.

Molecular Properties

Compound Name3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline
PubChem CID87961035
Molecular FormulaC16H18IN3
Molecular Weight379.25 g/mol
Exact Mass379.05
IUPAC Name3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline
SMILESIc1nc2ccccc2cc1N1CCN2CCCC1C2
InChIInChI=1S/C16H18IN3/c17-16-15(10-12-4-1-2-6-14(12)18-16)20-9-8-19-7-3-5-13(20)11-19/h1-2,4,6,10,13H,3,5,7-9,11H2
InChIKeyBYGZSFRZJCSVRR-UHFFFAOYSA-N
XLogP3.12
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane
CID 69314982
4-[5-(2-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.1]nonane
CID 69314970
2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile
CID 146103368
4-cyclopentyl-2,3-dihydro-1H-quinoxaline
CID 71683750
7-(4-methoxypyrimidin-2-yl)-1,7-diazabicyclo[4.3.1]decane
CID 167867544
acridine;methane
CID 21324126
4-pyridin-2-yl-1,4-diazabicyclo[3.3.2]decane
CID 69315328
4-cyclohexyl-2,3-dihydro-1H-quinoxaline
CID 105470427
3-(1,3-dioxolan-2-yl)-2-iodoquinoline
CID 11347989
4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylquinoline
CID 133448347
2-[3-(azepan-1-yl)piperidin-1-yl]quinoline
CID 133454492
[2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]quinolin-3-yl]methanol
CID 133411847

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline?
The IUPAC name of 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline (CID 87961035) is 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline.
What is the SMILES notation for 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline?
The canonical SMILES for 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline is Ic1nc2ccccc2cc1N1CCN2CCCC1C2.
What is the InChIKey of 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline?
The InChIKey is BYGZSFRZJCSVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3/c17-16-15(10-12-4-1-2-6-14(12)18-16)20-9-8-19-7-3-5-13(20)11-19/h1-2,4,6,10,13H,3,5,7-9,11H2.
What are the key properties of 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline?
3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline has a molecular weight of 379.25 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazabicyclo[3.3.1]nonan-4-yl)-2-iodoquinoline is sourced from PubChem (CID 87961035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).