(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]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

C31H43N7O4SSi — CID 156623735

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]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(OCCC5([Si](C)(C)C)CC5)n4)nc3N1C2
InChIInChI=1S/C31H43N7O4SSi/c1-30(2)20-22-8-7-17-32-24-9-6-10-27(33-24)43(40,41)36-29(39)23-11-12-25(34-28(23)37(30)21-22)38-18-13-26(35-38)42-19-16-31(14-15-31)44(3,4)5/h6,9-13,18,22H,7-8,14-17,19-21H2,1-5H3,(H,32,33)(H,36,39)/t22-/m0/s1
InChIKeyHNHYETIPQCKDJL-QFIPXVFZSA-N
MW637.88 g/mol
LogP5.23
Rot. Bonds6

About (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]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-(1-trimethylsilylcyclopropyl)ethoxy]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 156623735) has the molecular formula C31H43N7O4SSi and a molecular weight of 637.88 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]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-(1-trimethylsilylcyclopropyl)ethoxy]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 CID156623735
Molecular FormulaC31H43N7O4SSi
Molecular Weight637.88 g/mol
Exact Mass637.29
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]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(OCCC5([Si](C)(C)C)CC5)n4)nc3N1C2
InChIInChI=1S/C31H43N7O4SSi/c1-30(2)20-22-8-7-17-32-24-9-6-10-27(33-24)43(40,41)36-29(39)23-11-12-25(34-28(23)37(30)21-22)38-18-13-26(35-38)42-19-16-31(14-15-31)44(3,4)5/h6,9-13,18,22H,7-8,14-17,19-21H2,1-5H3,(H,32,33)(H,36,39)/t22-/m0/s1
InChIKeyHNHYETIPQCKDJL-QFIPXVFZSA-N
XLogP5.23
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.88
LogP ≤ 55.23
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-(1-trimethylsilylcyclopropyl)ethoxy]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-(1-trimethylsilylcyclopropyl)ethoxy]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-(1-trimethylsilylcyclopropyl)ethoxy]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 156623735) is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]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-(1-trimethylsilylcyclopropyl)ethoxy]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-(1-trimethylsilylcyclopropyl)ethoxy]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(OCCC5([Si](C)(C)C)CC5)n4)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]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 HNHYETIPQCKDJL-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H43N7O4SSi/c1-30(2)20-22-8-7-17-32-24-9-6-10-27(33-24)43(40,41)36-29(39)23-11-12-25(34-28(23)37(30)21-22)38-18-13-26(35-38)42-19-16-31(14-15-31)44(3,4)5/h6,9-13,18,22H,7-8,14-17,19-21H2,1-5H3,(H,32,33)(H,36,39)/t22-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(1-trimethylsilylcyclopropyl)ethoxy]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-(1-trimethylsilylcyclopropyl)ethoxy]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 637.88 g/mol, XLogP of 5.23, 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-[2-(1-trimethylsilylcyclopropyl)ethoxy]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 156623735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).