(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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

C31H45N7O3SSi — CID 156623748

IUPAC(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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
SMILESCC(C)(C)CC[Si](C)(C)c1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1
InChIInChI=1S/C31H45N7O3SSi/c1-30(2,3)16-19-43(6,7)27-15-18-38(35-27)25-14-13-23-28(34-25)37-21-22(20-31(37,4)5)10-9-17-32-24-11-8-12-26(33-24)42(40,41)36-29(23)39/h8,11-15,18,22H,9-10,16-17,19-21H2,1-7H3,(H,32,33)(H,36,39)/t22-/m0/s1
InChIKeyGGWQOULSPAEMNW-QFIPXVFZSA-N
MW623.90 g/mol
LogP4.94
Rot. Bonds4

About (14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 156623748) has the molecular formula C31H45N7O3SSi and a molecular weight of 623.90 g/mol. Its IUPAC name is (14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 CID156623748
Molecular FormulaC31H45N7O3SSi
Molecular Weight623.90 g/mol
Exact Mass623.31
IUPAC Name(14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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
SMILESCC(C)(C)CC[Si](C)(C)c1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1
InChIInChI=1S/C31H45N7O3SSi/c1-30(2,3)16-19-43(6,7)27-15-18-38(35-27)25-14-13-23-28(34-25)37-21-22(20-31(37,4)5)10-9-17-32-24-11-8-12-26(33-24)42(40,41)36-29(23)39/h8,11-15,18,22H,9-10,16-17,19-21H2,1-7H3,(H,32,33)(H,36,39)/t22-/m0/s1
InChIKeyGGWQOULSPAEMNW-QFIPXVFZSA-N
XLogP4.94
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.90
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 156623748) is (14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 CC(C)(C)CC[Si](C)(C)c1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1.
What is the InChIKey of (14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 GGWQOULSPAEMNW-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H45N7O3SSi/c1-30(2,3)16-19-43(6,7)27-15-18-38(35-27)25-14-13-23-28(34-25)37-21-22(20-31(37,4)5)10-9-17-32-24-11-8-12-26(33-24)42(40,41)36-29(23)39/h8,11-15,18,22H,9-10,16-17,19-21H2,1-7H3,(H,32,33)(H,36,39)/t22-/m0/s1.
What are the key properties of (14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 623.90 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-[3,3-dimethylbutyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 156623748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).