(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C21H27N3 — CID 72866424

IUPAC(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C21H27N3/c1-17-6-5-9-20(22-17)15-24-14-19-10-11-21(24)16-23(13-19)12-18-7-3-2-4-8-18/h2-9,19,21H,10-16H2,1H3/t19-,21+/m0/s1
InChIKeyHTUMDBXQQOSXAF-PZJWPPBQSA-N
MW321.47 g/mol
LogP3.49
Rot. Bonds4

About (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72866424) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72866424
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C21H27N3/c1-17-6-5-9-20(22-17)15-24-14-19-10-11-21(24)16-23(13-19)12-18-7-3-2-4-8-18/h2-9,19,21H,10-16H2,1H3/t19-,21+/m0/s1
InChIKeyHTUMDBXQQOSXAF-PZJWPPBQSA-N
XLogP3.49
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 155551958
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-6-methylimidazo[1,2-a]pyridine
CID 72844762
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole
CID 72844794
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74240576
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138317
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 72866424) is (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is Cc1cccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)n1.
What is the InChIKey of (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is HTUMDBXQQOSXAF-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H27N3/c1-17-6-5-9-20(22-17)15-24-14-19-10-11-21(24)16-23(13-19)12-18-7-3-2-4-8-18/h2-9,19,21H,10-16H2,1H3/t19-,21+/m0/s1.
What are the key properties of (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 321.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72866424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).