tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate

C36H55N5O3SSi — CID 166052467

IUPACtert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)c(CO[Si](C(C)C)(C(C)C)C(C)C)c3c2C(C)C)cn2ncnc12
InChIInChI=1S/C36H55N5O3SSi/c1-21(2)29-30-28(19-43-46(22(3)4,23(5)6)24(7)8)32(26-13-15-40(16-14-26)35(42)44-36(10,11)12)45-34(30)39-31(29)27-17-25(9)33-37-20-38-41(33)18-27/h17-18,20-24,26,39H,13-16,19H2,1-12H3
InChIKeyOJXVPQYGXNODLW-UHFFFAOYSA-N
MW666.02 g/mol
LogP10.18
Rot. Bonds9

About tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 166052467) has the molecular formula C36H55N5O3SSi and a molecular weight of 666.02 g/mol. Its IUPAC name is tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID166052467
Molecular FormulaC36H55N5O3SSi
Molecular Weight666.02 g/mol
Exact Mass665.38
IUPAC Nametert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2[nH]c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)c(CO[Si](C(C)C)(C(C)C)C(C)C)c3c2C(C)C)cn2ncnc12
InChIInChI=1S/C36H55N5O3SSi/c1-21(2)29-30-28(19-43-46(22(3)4,23(5)6)24(7)8)32(26-13-15-40(16-14-26)35(42)44-36(10,11)12)45-34(30)39-31(29)27-17-25(9)33-37-20-38-41(33)18-27/h17-18,20-24,26,39H,13-16,19H2,1-12H3
InChIKeyOJXVPQYGXNODLW-UHFFFAOYSA-N
XLogP10.18
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.02
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate (CID 166052467) is tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate is Cc1cc(-c2[nH]c3sc(C4CCN(C(=O)OC(C)(C)C)CC4)c(CO[Si](C(C)C)(C(C)C)C(C)C)c3c2C(C)C)cn2ncnc12.
What is the InChIKey of tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is OJXVPQYGXNODLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N5O3SSi/c1-21(2)29-30-28(19-43-46(22(3)4,23(5)6)24(7)8)32(26-13-15-40(16-14-26)35(42)44-36(10,11)12)45-34(30)39-31(29)27-17-25(9)33-37-20-38-41(33)18-27/h17-18,20-24,26,39H,13-16,19H2,1-12H3.
What are the key properties of tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 666.02 g/mol, XLogP of 10.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166052467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).