(14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol

C86H137BrN18O15S2Si4 — CID 158297106

IUPAC(14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OCCC[Si](C)(C)C)n1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC[Si](C)(C)C)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.C[Si](C)(C)CCCO.C[Si](C)(C)CCCOc1ccn[nH]1
InChIInChI=1S/C29H41N7O4SSi.C20H24BrN5O3S.C14H26N2O3Si.C9H18N2OSi.C8H12N2O3.C6H16OSi/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;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-14(2,3)19-13(17)16-9-8-12(15-16)18-10-7-11-20(4,5)6;1-13(2,3)8-4-7-12-9-5-6-10-11-9;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-8(2,3)6-4-5-7/h6,10-14,16,21H,7-9,15,17-20H2,1-5H3,(H,30,31)(H,34,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);8-9H,7,10-11H2,1-6H3;5-6H,4,7-8H2,1-3H3,(H,10,11);4-5H,1-3H3,(H,9,11);7H,4-6H2,1-3H3/t21-;13-;;;;/m00..../s1
InChIKeyGMAWHGPTZTWTGM-JYZITFMYSA-N
MW1919.53 g/mol
LogP16.82
Rot. Bonds19

About (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol

(14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol (PubChem CID 158297106) has the molecular formula C86H137BrN18O15S2Si4 and a molecular weight of 1919.53 g/mol. Its IUPAC name is (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol.

Molecular Properties

Compound Name(14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol
PubChem CID158297106
Molecular FormulaC86H137BrN18O15S2Si4
Molecular Weight1919.53 g/mol
Exact Mass1916.82
IUPAC Name(14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OCCC[Si](C)(C)C)n1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC[Si](C)(C)C)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.C[Si](C)(C)CCCO.C[Si](C)(C)CCCOc1ccn[nH]1
InChIInChI=1S/C29H41N7O4SSi.C20H24BrN5O3S.C14H26N2O3Si.C9H18N2OSi.C8H12N2O3.C6H16OSi/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;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-14(2,3)19-13(17)16-9-8-12(15-16)18-10-7-11-20(4,5)6;1-13(2,3)8-4-7-12-9-5-6-10-11-9;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-8(2,3)6-4-5-7/h6,10-14,16,21H,7-9,15,17-20H2,1-5H3,(H,30,31)(H,34,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);8-9H,7,10-11H2,1-6H3;5-6H,4,7-8H2,1-3H3,(H,10,11);4-5H,1-3H3,(H,9,11);7H,4-6H2,1-3H3/t21-;13-;;;;/m00..../s1
InChIKeyGMAWHGPTZTWTGM-JYZITFMYSA-N
XLogP16.82
TPSA411.21 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001919.53
LogP ≤ 516.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol?
The IUPAC name of (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol (CID 158297106) is (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol.
What is the SMILES notation for (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol?
The canonical SMILES for (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol is CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OCCC[Si](C)(C)C)n1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC[Si](C)(C)C)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.C[Si](C)(C)CCCO.C[Si](C)(C)CCCOc1ccn[nH]1.
What is the InChIKey of (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol?
The InChIKey is GMAWHGPTZTWTGM-JYZITFMYSA-N. The full InChI is InChI=1S/C29H41N7O4SSi.C20H24BrN5O3S.C14H26N2O3Si.C9H18N2OSi.C8H12N2O3.C6H16OSi/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;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-14(2,3)19-13(17)16-9-8-12(15-16)18-10-7-11-20(4,5)6;1-13(2,3)8-4-7-12-9-5-6-10-11-9;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-8(2,3)6-4-5-7/h6,10-14,16,21H,7-9,15,17-20H2,1-5H3,(H,30,31)(H,34,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);8-9H,7,10-11H2,1-6H3;5-6H,4,7-8H2,1-3H3,(H,10,11);4-5H,1-3H3,(H,9,11);7H,4-6H2,1-3H3/t21-;13-;;;;/m00..../s1.
What are the key properties of (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol?
(14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol has a molecular weight of 1919.53 g/mol, XLogP of 16.82, 19 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-bromo-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;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(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;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol is sourced from PubChem (CID 158297106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).