(1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H22N2OS — CID 133127279

IUPAC(1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCSc1ccc(CN2C[C@H]3CC[C@@H](C2)N(C)C3=O)cc1
InChIInChI=1S/C16H22N2OS/c1-17-14-6-5-13(16(17)19)10-18(11-14)9-12-3-7-15(20-2)8-4-12/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyBPWVDGLARXGBNM-KGLIPLIRSA-N
MW290.43 g/mol
LogP2.46
Rot. Bonds3

About (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133127279) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133127279
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCSc1ccc(CN2C[C@H]3CC[C@@H](C2)N(C)C3=O)cc1
InChIInChI=1S/C16H22N2OS/c1-17-14-6-5-13(16(17)19)10-18(11-14)9-12-3-7-15(20-2)8-4-12/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyBPWVDGLARXGBNM-KGLIPLIRSA-N
XLogP2.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77082006
(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660835
(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133135414
2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid
CID 64618526
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid
CID 133117352
(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111774
(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
2,6-dimethyl-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]morpholine
CID 2910746
[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 24724625
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729444

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133127279) is (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CSc1ccc(CN2C[C@H]3CC[C@@H](C2)N(C)C3=O)cc1.
What is the InChIKey of (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is BPWVDGLARXGBNM-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-17-14-6-5-13(16(17)19)10-18(11-14)9-12-3-7-15(20-2)8-4-12/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 290.43 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133127279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).