(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C23H30N2OS — CID 72883178

IUPAC(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2SC)C3)cc1
InChIInChI=1S/C23H30N2OS/c1-26-22-11-8-18(9-12-22)13-24-14-19-7-10-21(17-24)25(15-19)16-20-5-3-4-6-23(20)27-2/h3-6,8-9,11-12,19,21H,7,10,13-17H2,1-2H3/t19-,21+/m0/s1
InChIKeyCRGUEGHEVOLNOC-PZJWPPBQSA-N
MW382.57 g/mol
LogP4.51
Rot. Bonds6

About (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72883178) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72883178
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2SC)C3)cc1
InChIInChI=1S/C23H30N2OS/c1-26-22-11-8-18(9-12-22)13-24-14-19-7-10-21(17-24)25(15-19)16-20-5-3-4-6-23(20)27-2/h3-6,8-9,11-12,19,21H,7,10,13-17H2,1-2H3/t19-,21+/m0/s1
InChIKeyCRGUEGHEVOLNOC-PZJWPPBQSA-N
XLogP4.51
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72882613
N-cyclopropyl-2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 133117353
5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one
CID 72941110
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methylsulfanylpropan-1-one
CID 133111085
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
CID 72858336
N,N-dimethyl-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 156606905
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 133113988
1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 72899265
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one
CID 72884772

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 72883178) is (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2SC)C3)cc1.
What is the InChIKey of (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is CRGUEGHEVOLNOC-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-26-22-11-8-18(9-12-22)13-24-14-19-7-10-21(17-24)25(15-19)16-20-5-3-4-6-23(20)27-2/h3-6,8-9,11-12,19,21H,7,10,13-17H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 382.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72883178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).