(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C17H27N3O — CID 72921867

IUPAC(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCCN1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2
InChIInChI=1S/C17H27N3O/c1-21-10-4-9-19-11-15-6-7-17(14-19)20(12-15)13-16-5-2-3-8-18-16/h2-3,5,8,15,17H,4,6-7,9-14H2,1H3/t15-,17+/m0/s1
InChIKeyNFDACBWBZXPRTC-DOTOQJQBSA-N
MW289.42 g/mol
LogP2.01
Rot. Bonds6

About (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72921867) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72921867
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCCN1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2
InChIInChI=1S/C17H27N3O/c1-21-10-4-9-19-11-15-6-7-17(14-19)20(12-15)13-16-5-2-3-8-18-16/h2-3,5,8,15,17H,4,6-7,9-14H2,1H3/t15-,17+/m0/s1
InChIKeyNFDACBWBZXPRTC-DOTOQJQBSA-N
XLogP2.01
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane with MolForge

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Related Compounds

3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
CID 72895868
(1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72891861
2-ethyl-4-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
CID 164631173
2-methyl-5-[[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3,4-oxadiazole
CID 72838979
(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72884472
4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole
CID 155557256
(3aR,6aS)-2-(2-methoxyethyl)-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97452990
(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72852497
4-propan-2-yl-5-[[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole
CID 72917478
2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]quinoline
CID 155549845
4-[2-methyl-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine
CID 70785902
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70719751

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 72921867) is (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is COCCCN1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2.
What is the InChIKey of (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is NFDACBWBZXPRTC-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H27N3O/c1-21-10-4-9-19-11-15-6-7-17(14-19)20(12-15)13-16-5-2-3-8-18-16/h2-3,5,8,15,17H,4,6-7,9-14H2,1H3/t15-,17+/m0/s1.
What are the key properties of (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 289.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72921867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).