(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H28N2O2S — CID 25364257

IUPAC(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4cccc(SC)c4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C24H28N2O2S/c1-28-20-8-3-6-17(12-20)15-25-16-19-14-22(18-7-4-9-21(13-18)29-2)26-11-5-10-24(19,26)23(25)27/h3-4,6-9,12-13,19,22H,5,10-11,14-16H2,1-2H3/t19-,22-,24-/m0/s1
InChIKeyDJHXZFMSXXIZDT-APTRMMRNSA-N
MW408.57 g/mol
LogP4.36
Rot. Bonds5

About (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25364257) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25364257
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cccc(CN2C[C@@H]3C[C@@H](c4cccc(SC)c4)N4CCC[C@@]34C2=O)c1
InChIInChI=1S/C24H28N2O2S/c1-28-20-8-3-6-17(12-20)15-25-16-19-14-22(18-7-4-9-21(13-18)29-2)26-11-5-10-24(19,26)23(25)27/h3-4,6-9,12-13,19,22H,5,10-11,14-16H2,1-2H3/t19-,22-,24-/m0/s1
InChIKeyDJHXZFMSXXIZDT-APTRMMRNSA-N
XLogP4.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42592687
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25373278
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 26328144
(1S,5S,7S)-7-[4-(furan-2-yl)phenyl]-3-[(3-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25377306
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42592301
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42392152
(1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42345880
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-[3-(2-hydroxyethoxy)phenyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42401647
(1S,5S,7S)-7-(2,3-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25454627
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42285970
(1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42216185
(1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25310407

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25364257) is (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cccc(CN2C[C@@H]3C[C@@H](c4cccc(SC)c4)N4CCC[C@@]34C2=O)c1.
What is the InChIKey of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is DJHXZFMSXXIZDT-APTRMMRNSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-28-20-8-3-6-17(12-20)15-25-16-19-14-22(18-7-4-9-21(13-18)29-2)26-11-5-10-24(19,26)23(25)27/h3-4,6-9,12-13,19,22H,5,10-11,14-16H2,1-2H3/t19-,22-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 408.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25364257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).