(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)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

C27H37N7O4SSi — CID 156623746

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)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(OC[Si](C)(C)C)n4)nc3N1C2
InChIInChI=1S/C27H37N7O4SSi/c1-27(2)16-19-8-7-14-28-21-9-6-10-24(29-21)39(36,37)32-26(35)20-11-12-22(30-25(20)33(27)17-19)34-15-13-23(31-34)38-18-40(3,4)5/h6,9-13,15,19H,7-8,14,16-18H2,1-5H3,(H,28,29)(H,32,35)/t19-/m0/s1
InChIKeyVXNBAFISXVKPSZ-IBGZPJMESA-N
MW583.79 g/mol
LogP3.85
Rot. Bonds4

About (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)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-(trimethylsilylmethoxy)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 156623746) has the molecular formula C27H37N7O4SSi and a molecular weight of 583.79 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)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-(trimethylsilylmethoxy)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 CID156623746
Molecular FormulaC27H37N7O4SSi
Molecular Weight583.79 g/mol
Exact Mass583.24
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)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(OC[Si](C)(C)C)n4)nc3N1C2
InChIInChI=1S/C27H37N7O4SSi/c1-27(2)16-19-8-7-14-28-21-9-6-10-24(29-21)39(36,37)32-26(35)20-11-12-22(30-25(20)33(27)17-19)34-15-13-23(31-34)38-18-40(3,4)5/h6,9-13,15,19H,7-8,14,16-18H2,1-5H3,(H,28,29)(H,32,35)/t19-/m0/s1
InChIKeyVXNBAFISXVKPSZ-IBGZPJMESA-N
XLogP3.85
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.79
LogP ≤ 53.85
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-(trimethylsilylmethoxy)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

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 (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)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-(trimethylsilylmethoxy)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 156623746) is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)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-(trimethylsilylmethoxy)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-(trimethylsilylmethoxy)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(OC[Si](C)(C)C)n4)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)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 VXNBAFISXVKPSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H37N7O4SSi/c1-27(2)16-19-8-7-14-28-21-9-6-10-24(29-21)39(36,37)32-26(35)20-11-12-22(30-25(20)33(27)17-19)34-15-13-23(31-34)38-18-40(3,4)5/h6,9-13,15,19H,7-8,14,16-18H2,1-5H3,(H,28,29)(H,32,35)/t19-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(trimethylsilylmethoxy)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-(trimethylsilylmethoxy)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 583.79 g/mol, XLogP of 3.85, 4 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-(trimethylsilylmethoxy)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 156623746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).