methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate

C25H34N2O4S — CID 11282554

IUPACmethyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate
SMILESCC[C@H](CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C)SCCC(=O)OC
InChIInChI=1S/C25H34N2O4S/c1-5-19(32-14-12-22(29)31-4)16-21(28)27-20-15-17-11-13-25(20,24(17,2)3)23(30)26(27)18-9-7-6-8-10-18/h6-10,17,19-20H,5,11-16H2,1-4H3/t17-,19-,20-,25+/m1/s1
InChIKeyJJFOWZISMZBGFM-ILDDTBCLSA-N
MW458.62 g/mol
LogP4.44
Rot. Bonds8

About methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate

methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate (PubChem CID 11282554) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate
PubChem CID11282554
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Namemethyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate
SMILESCC[C@H](CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C)SCCC(=O)OC
InChIInChI=1S/C25H34N2O4S/c1-5-19(32-14-12-22(29)31-4)16-21(28)27-20-15-17-11-13-25(20,24(17,2)3)23(30)26(27)18-9-7-6-8-10-18/h6-10,17,19-20H,5,11-16H2,1-4H3/t17-,19-,20-,25+/m1/s1
InChIKeyJJFOWZISMZBGFM-ILDDTBCLSA-N
XLogP4.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate (CID 11282554) is methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate is CC[C@H](CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C)SCCC(=O)OC.
What is the InChIKey of methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate?
The InChIKey is JJFOWZISMZBGFM-ILDDTBCLSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-5-19(32-14-12-22(29)31-4)16-21(28)27-20-15-17-11-13-25(20,24(17,2)3)23(30)26(27)18-9-7-6-8-10-18/h6-10,17,19-20H,5,11-16H2,1-4H3/t17-,19-,20-,25+/m1/s1.
What are the key properties of methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate?
methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate has a molecular weight of 458.62 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-1-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-4-yl]-1-oxopentan-3-yl]sulfanylpropanoate is sourced from PubChem (CID 11282554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).