3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine

C18H28N4 — CID 70735010

IUPAC3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(Cc1cccnc1N)C2
InChIInChI=1S/C18H28N4/c1-14(2)7-9-22-11-15-5-6-17(22)13-21(10-15)12-16-4-3-8-20-18(16)19/h3-4,7-8,15,17H,5-6,9-13H2,1-2H3,(H2,19,20)/t15-,17+/m0/s1
InChIKeyPQOQTAVIPOGHHZ-DOTOQJQBSA-N
MW300.45 g/mol
LogP2.53
Rot. Bonds4

About 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine

3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine (PubChem CID 70735010) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine
PubChem CID70735010
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine
SMILESCC(C)=CCN1C[C@H]2CC[C@@H]1CN(Cc1cccnc1N)C2
InChIInChI=1S/C18H28N4/c1-14(2)7-9-22-11-15-5-6-17(22)13-21(10-15)12-16-4-3-8-20-18(16)19/h3-4,7-8,15,17H,5-6,9-13H2,1-2H3,(H2,19,20)/t15-,17+/m0/s1
InChIKeyPQOQTAVIPOGHHZ-DOTOQJQBSA-N
XLogP2.53
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine with MolForge

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Related Compounds

2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 133113884
(1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70759176
2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 70731413
3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 55157982
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)pyridin-2-amine
CID 79945516
3-[(3,4,5-trimethylpiperazin-1-yl)methyl]pyridin-2-amine
CID 114539469
1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine
CID 70775354
1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 133134991
2-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline
CID 70707913
[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70707917
3-(pyrrolidin-1-ylmethyl)pyridin-2-amine
CID 62470567
3-(piperidin-1-ylmethyl)pyridin-2-amine
CID 18771814

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine (CID 70735010) is 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine is CC(C)=CCN1C[C@H]2CC[C@@H]1CN(Cc1cccnc1N)C2.
What is the InChIKey of 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine?
The InChIKey is PQOQTAVIPOGHHZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H28N4/c1-14(2)7-9-22-11-15-5-6-17(22)13-21(10-15)12-16-4-3-8-20-18(16)19/h3-4,7-8,15,17H,5-6,9-13H2,1-2H3,(H2,19,20)/t15-,17+/m0/s1.
What are the key properties of 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine?
3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine has a molecular weight of 300.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 70735010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).