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

C29H41N7O4SSi — CID 156623734

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)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(OCCC[Si](C)(C)C)n4)nc3N1C2
InChIInChI=1S/C29H41N7O4SSi/c1-29(2)19-21-9-7-15-30-23-10-6-11-26(31-23)41(38,39)34-28(37)22-12-13-24(32-27(22)35(29)20-21)36-16-14-25(33-36)40-17-8-18-42(3,4)5/h6,10-14,16,21H,7-9,15,17-20H2,1-5H3,(H,30,31)(H,34,37)/t21-/m0/s1
InChIKeyCPRICNRKRQIEKW-NRFANRHFSA-N
MW611.85 g/mol
LogP4.70
Rot. Bonds6

About (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)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-(3-trimethylsilylpropoxy)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 156623734) has the molecular formula C29H41N7O4SSi and a molecular weight of 611.85 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)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-(3-trimethylsilylpropoxy)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 CID156623734
Molecular FormulaC29H41N7O4SSi
Molecular Weight611.85 g/mol
Exact Mass611.27
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)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(OCCC[Si](C)(C)C)n4)nc3N1C2
InChIInChI=1S/C29H41N7O4SSi/c1-29(2)19-21-9-7-15-30-23-10-6-11-26(31-23)41(38,39)34-28(37)22-12-13-24(32-27(22)35(29)20-21)36-16-14-25(33-36)40-17-8-18-42(3,4)5/h6,10-14,16,21H,7-9,15,17-20H2,1-5H3,(H,30,31)(H,34,37)/t21-/m0/s1
InChIKeyCPRICNRKRQIEKW-NRFANRHFSA-N
XLogP4.70
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.85
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)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-(3-trimethylsilylpropoxy)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 156623734) is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)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-(3-trimethylsilylpropoxy)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-(3-trimethylsilylpropoxy)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(OCCC[Si](C)(C)C)n4)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)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 CPRICNRKRQIEKW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H41N7O4SSi/c1-29(2)19-21-9-7-15-30-23-10-6-11-26(31-23)41(38,39)34-28(37)22-12-13-24(32-27(22)35(29)20-21)36-16-14-25(33-36)40-17-8-18-42(3,4)5/h6,10-14,16,21H,7-9,15,17-20H2,1-5H3,(H,30,31)(H,34,37)/t21-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)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-(3-trimethylsilylpropoxy)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 611.85 g/mol, XLogP of 4.70, 6 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-(3-trimethylsilylpropoxy)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 156623734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).