3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

C13H18IN3 — CID 24752282

IUPAC3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1cncc(I)c1)C2
InChIInChI=1S/C13H18IN3/c1-16-11-3-2-4-12(16)9-17(8-11)13-5-10(14)6-15-7-13/h5-7,11-12H,2-4,8-9H2,1H3
InChIKeyNQIOBELJQLQZMP-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.36
Rot. Bonds1

About 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 24752282) has the molecular formula C13H18IN3 and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
PubChem CID24752282
Molecular FormulaC13H18IN3
Molecular Weight343.21 g/mol
Exact Mass343.05
IUPAC Name3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1cncc(I)c1)C2
InChIInChI=1S/C13H18IN3/c1-16-11-3-2-4-12(16)9-17(8-11)13-5-10(14)6-15-7-13/h5-7,11-12H,2-4,8-9H2,1H3
InChIKeyNQIOBELJQLQZMP-UHFFFAOYSA-N
XLogP2.36
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-3-pyridin-3-yl-3,9-diazabicyclo[3.3.1]nonane
CID 24752137
3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 68700246
3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 24752285
(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 70162570
6-(5-iodo-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane
CID 18432735
9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane
CID 16662419
3-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;sulfane
CID 162140698
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 146514101
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
CID 155146967
2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114223219
N-methyl-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridin-3-amine
CID 104534506
3-(5-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134791445

Frequently Asked Questions

What is the IUPAC name of 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (CID 24752282) is 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is CN1C2CCCC1CN(c1cncc(I)c1)C2.
What is the InChIKey of 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is NQIOBELJQLQZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3/c1-16-11-3-2-4-12(16)9-17(8-11)13-5-10(14)6-15-7-13/h5-7,11-12H,2-4,8-9H2,1H3.
What are the key properties of 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 343.21 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 24752282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).