(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C28H39N7O4SSi — CID 156623743

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC[Si](C)(C)C)n4)nc3N1C2
InChIInChI=1S/C28H39N7O4SSi/c1-28(2)18-20-8-7-14-29-22-9-6-10-25(30-22)40(37,38)33-27(36)21-11-12-23(31-26(21)34(28)19-20)35-15-13-24(32-35)39-16-17-41(3,4)5/h6,9-13,15,20H,7-8,14,16-19H2,1-5H3,(H,29,30)(H,33,36)/t20-/m0/s1
InChIKeyMXJUTCHAJZVNCX-FQEVSTJZSA-N
MW597.82 g/mol
LogP4.31
Rot. Bonds5

About (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 156623743) has the molecular formula C28H39N7O4SSi and a molecular weight of 597.82 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID156623743
Molecular FormulaC28H39N7O4SSi
Molecular Weight597.82 g/mol
Exact Mass597.26
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC[Si](C)(C)C)n4)nc3N1C2
InChIInChI=1S/C28H39N7O4SSi/c1-28(2)18-20-8-7-14-29-22-9-6-10-25(30-22)40(37,38)33-27(36)21-11-12-23(31-26(21)34(28)19-20)35-15-13-24(32-35)39-16-17-41(3,4)5/h6,9-13,15,20H,7-8,14,16-19H2,1-5H3,(H,29,30)(H,33,36)/t20-/m0/s1
InChIKeyMXJUTCHAJZVNCX-FQEVSTJZSA-N
XLogP4.31
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.82
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 156623743) is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC[Si](C)(C)C)n4)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is MXJUTCHAJZVNCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H39N7O4SSi/c1-28(2)18-20-8-7-14-29-22-9-6-10-25(30-22)40(37,38)33-27(36)21-11-12-23(31-26(21)34(28)19-20)35-15-13-24(32-35)39-16-17-41(3,4)5/h6,9-13,15,20H,7-8,14,16-19H2,1-5H3,(H,29,30)(H,33,36)/t20-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 597.82 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(2-trimethylsilylethoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 156623743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).