[(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone

C23H29N3O2S — CID 69444819

IUPAC[(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
SMILESCOc1ccc([C@@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(SC)nc2)c(C)c1C
InChIInChI=1S/C23H29N3O2S/c1-14-15(2)21(28-4)8-7-20(14)16(3)25-12-19-10-18(25)13-26(19)23(27)17-6-9-22(29-5)24-11-17/h6-9,11,16,18-19H,10,12-13H2,1-5H3/t16-,18+,19+/m1/s1
InChIKeyKIWJARCPTUAKOX-NEWSRXKRSA-N
MW411.57 g/mol
LogP4.09
Rot. Bonds5

About [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone

[(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 69444819) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
PubChem CID69444819
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name[(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
SMILESCOc1ccc([C@@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(SC)nc2)c(C)c1C
InChIInChI=1S/C23H29N3O2S/c1-14-15(2)21(28-4)8-7-20(14)16(3)25-12-19-10-18(25)13-26(19)23(27)17-6-9-22(29-5)24-11-17/h6-9,11,16,18-19H,10,12-13H2,1-5H3/t16-,18+,19+/m1/s1
InChIKeyKIWJARCPTUAKOX-NEWSRXKRSA-N
XLogP4.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone (CID 69444819) is [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone is COc1ccc([C@@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(SC)nc2)c(C)c1C.
What is the InChIKey of [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is KIWJARCPTUAKOX-NEWSRXKRSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-14-15(2)21(28-4)8-7-20(14)16(3)25-12-19-10-18(25)13-26(19)23(27)17-6-9-22(29-5)24-11-17/h6-9,11,16,18-19H,10,12-13H2,1-5H3/t16-,18+,19+/m1/s1.
What are the key properties of [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone?
[(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 411.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 69444819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).