2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole

C26H31N5S — CID 167511229

IUPAC2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole
SMILESCc1c(C2CC3(CCNC3)C2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIInChI=1S/C26H31N5S/c1-14(2)20-21-15(3)23(16-9-26(10-16)7-8-27-12-26)32-25(21)30-22(20)19-11-31-24(28-13-29-31)18-6-4-5-17(18)19/h11,13-14,16,27,30H,4-10,12H2,1-3H3
InChIKeyGLVZOUWFFQONAT-UHFFFAOYSA-N
MW445.64 g/mol
LogP5.72
Rot. Bonds3

About 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole

2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole (PubChem CID 167511229) has the molecular formula C26H31N5S and a molecular weight of 445.64 g/mol. Its IUPAC name is 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole.

Molecular Properties

Compound Name2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole
PubChem CID167511229
Molecular FormulaC26H31N5S
Molecular Weight445.64 g/mol
Exact Mass445.23
IUPAC Name2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole
SMILESCc1c(C2CC3(CCNC3)C2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIInChI=1S/C26H31N5S/c1-14(2)20-21-15(3)23(16-9-26(10-16)7-8-27-12-26)32-25(21)30-22(20)19-11-31-24(28-13-29-31)18-6-4-5-17(18)19/h11,13-14,16,27,30H,4-10,12H2,1-3H3
InChIKeyGLVZOUWFFQONAT-UHFFFAOYSA-N
XLogP5.72
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole with MolForge

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Related Compounds

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
3-methyl-1-[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]azetidin-3-ol
CID 167511315
2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 166077170
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
[4-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-morpholin-3-yl]methanone
CID 167511289
2-[5-[3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167511243
6-[4-[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]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide
CID 166052395
2-cyclohexyl-3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
CID 167700981
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
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
N-methyl-N-piperidin-4-yl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 167511210
[7-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-2-azaspiro[3.5]nonan-2-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 166052628

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole?
The IUPAC name of 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole (CID 167511229) is 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole.
What is the SMILES notation for 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole?
The canonical SMILES for 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole is Cc1c(C2CC3(CCNC3)C2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12.
What is the InChIKey of 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole?
The InChIKey is GLVZOUWFFQONAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5S/c1-14(2)20-21-15(3)23(16-9-26(10-16)7-8-27-12-26)32-25(21)30-22(20)19-11-31-24(28-13-29-31)18-6-4-5-17(18)19/h11,13-14,16,27,30H,4-10,12H2,1-3H3.
What are the key properties of 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole?
2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole has a molecular weight of 445.64 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[3.4]octan-2-yl)-3-methyl-4-propan-2-yl-5-(3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-6H-thieno[2,3-b]pyrrole is sourced from PubChem (CID 167511229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).