(15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C23H23N5OSSi — CID 171541986

IUPAC(15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-n5ccnc5C#C[Si](C)(C)C)ccc4c23)C(=O)N1
InChIInChI=1S/C23H23N5OSSi/c1-14-13-25-21-20-15-5-8-19(28-11-10-24-18(28)9-12-31(2,3)4)27-16(15)6-7-17(20)30-22(21)23(29)26-14/h5-8,10-11,14,25H,13H2,1-4H3,(H,26,29)/t14-/m1/s1
InChIKeyHMZPUKLCOVNBEV-CQSZACIVSA-N
MW445.62 g/mol
LogP4.41
Rot. Bonds1

About (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 171541986) has the molecular formula C23H23N5OSSi and a molecular weight of 445.62 g/mol. Its IUPAC name is (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID171541986
Molecular FormulaC23H23N5OSSi
Molecular Weight445.62 g/mol
Exact Mass445.14
IUPAC Name(15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-n5ccnc5C#C[Si](C)(C)C)ccc4c23)C(=O)N1
InChIInChI=1S/C23H23N5OSSi/c1-14-13-25-21-20-15-5-8-19(28-11-10-24-18(28)9-12-31(2,3)4)27-16(15)6-7-17(20)30-22(21)23(29)26-14/h5-8,10-11,14,25H,13H2,1-4H3,(H,26,29)/t14-/m1/s1
InChIKeyHMZPUKLCOVNBEV-CQSZACIVSA-N
XLogP4.41
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Related Compounds

(15R)-5-(2-ethynylimidazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542375
(15R)-5-(3-chloro-1,2,4-triazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171541953
5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 170158734
(15R)-15-methyl-5-pyrimidin-5-yl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 45270159
(15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542335
(15R)-15-methyl-5-tributylstannyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542113
(15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 177311181
(15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542293
(15R)-5-(2-amino-4-methylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
CID 144714966
(15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 118936839
(15R)-5-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 118937037
(15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 138525201

Frequently Asked Questions

What is the IUPAC name of (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 171541986) is (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(-n5ccnc5C#C[Si](C)(C)C)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is HMZPUKLCOVNBEV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23N5OSSi/c1-14-13-25-21-20-15-5-8-19(28-11-10-24-18(28)9-12-31(2,3)4)27-16(15)6-7-17(20)30-22(21)23(29)26-14/h5-8,10-11,14,25H,13H2,1-4H3,(H,26,29)/t14-/m1/s1.
What are the key properties of (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 445.62 g/mol, XLogP of 4.41, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 171541986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).