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

C20H26N2O — CID 133138317

IUPAC(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)o1
InChIInChI=1S/C20H26N2O/c1-16-7-10-20(23-16)15-21-11-18-8-9-19(14-21)22(13-18)12-17-5-3-2-4-6-17/h2-7,10,18-19H,8-9,11-15H2,1H3/t18-,19+/m1/s1
InChIKeyBJDSHFWQQDAKMZ-MOPGFXCFSA-N
MW310.44 g/mol
LogP3.68
Rot. Bonds4

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

(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133138317) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133138317
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)o1
InChIInChI=1S/C20H26N2O/c1-16-7-10-20(23-16)15-21-11-18-8-9-19(14-21)22(13-18)12-17-5-3-2-4-6-17/h2-7,10,18-19H,8-9,11-15H2,1H3/t18-,19+/m1/s1
InChIKeyBJDSHFWQQDAKMZ-MOPGFXCFSA-N
XLogP3.68
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72891861
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole
CID 72844794
(1S,5S)-7-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 137337048
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 133138226
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70740384
(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74240576

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133138317) is (1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is Cc1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2ccccc2)C3)o1.
What is the InChIKey of (1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is BJDSHFWQQDAKMZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H26N2O/c1-16-7-10-20(23-16)15-21-11-18-8-9-19(14-21)22(13-18)12-17-5-3-2-4-6-17/h2-7,10,18-19H,8-9,11-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of (1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 310.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133138317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).