tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

C31H39N5O3S — CID 166052672

IUPACtert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCc1c(-c2[nH]c3sc(C4=CC5(CCN(C(=O)OC(C)(C)C)CC5)OC4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H39N5O3S/c1-17(2)23-24-20(5)26(21-13-31(38-15-21)9-11-35(12-10-31)29(37)39-30(6,7)8)40-28(24)34-25(23)22-14-36-27(32-16-33-36)19(4)18(22)3/h13-14,16-17,34H,9-12,15H2,1-8H3
InChIKeyWNZIOMVTRUAHPY-UHFFFAOYSA-N
MW561.75 g/mol
LogP7.17
Rot. Bonds3

About tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 166052672) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID166052672
Molecular FormulaC31H39N5O3S
Molecular Weight561.75 g/mol
Exact Mass561.28
IUPAC Nametert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCc1c(-c2[nH]c3sc(C4=CC5(CCN(C(=O)OC(C)(C)C)CC5)OC4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H39N5O3S/c1-17(2)23-24-20(5)26(21-13-31(38-15-21)9-11-35(12-10-31)29(37)39-30(6,7)8)40-28(24)34-25(23)22-14-36-27(32-16-33-36)19(4)18(22)3/h13-14,16-17,34H,9-12,15H2,1-8H3
InChIKeyWNZIOMVTRUAHPY-UHFFFAOYSA-N
XLogP7.17
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-methyl-5-(4-methyl-11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidine-1-carboxylate
CID 167511295
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-2-spiro[3.3]heptan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167679677
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-piperidin-3-yl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167217305
tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
CID 167236835
1-[(1S,4R,5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-one
CID 167602892
1-[(4R,5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-one;molecular hydrogen
CID 167664847
1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(1-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
CID 138725578
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 166052423
2-[2-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-7-azabicyclo[2.2.1]heptan-7-yl]acetamide
CID 167237036
2-[(1S,4S)-6-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 166052494
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167611222
2-[(4R,5R)-5-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propane-1,3-diol
CID 166052459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate (CID 166052672) is tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate is Cc1c(-c2[nH]c3sc(C4=CC5(CCN(C(=O)OC(C)(C)C)CC5)OC4)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is WNZIOMVTRUAHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-17(2)23-24-20(5)26(21-13-31(38-15-21)9-11-35(12-10-31)29(37)39-30(6,7)8)40-28(24)34-25(23)22-14-36-27(32-16-33-36)19(4)18(22)3/h13-14,16-17,34H,9-12,15H2,1-8H3.
What are the key properties of tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 561.75 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 166052672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).