1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one

C28H35N5OS — CID 167605530

IUPAC1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one
SMILESCC(=O)CN1CC2CC[C@@H]1C[C@@H]2c1sc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2c1C
InChIInChI=1S/C28H35N5OS/c1-14(2)23-24-18(6)26(21-9-20-8-7-19(21)11-32(20)10-15(3)34)35-28(24)31-25(23)22-12-33-27(29-13-30-33)17(5)16(22)4/h12-14,19-21,31H,7-11H2,1-6H3/t19?,20-,21+/m1/s1
InChIKeyQKIDZBXMUADPMQ-JUODMZLFSA-N
MW489.69 g/mol
LogP6.14
Rot. Bonds5

About 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one

1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one (PubChem CID 167605530) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one
PubChem CID167605530
Molecular FormulaC28H35N5OS
Molecular Weight489.69 g/mol
Exact Mass489.26
IUPAC Name1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one
SMILESCC(=O)CN1CC2CC[C@@H]1C[C@@H]2c1sc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2c1C
InChIInChI=1S/C28H35N5OS/c1-14(2)23-24-18(6)26(21-9-20-8-7-19(21)11-32(20)10-15(3)34)35-28(24)31-25(23)22-12-33-27(29-13-30-33)17(5)16(22)4/h12-14,19-21,31H,7-11H2,1-6H3/t19?,20-,21+/m1/s1
InChIKeyQKIDZBXMUADPMQ-JUODMZLFSA-N
XLogP6.14
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one?
The IUPAC name of 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one (CID 167605530) is 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one?
The canonical SMILES for 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one is CC(=O)CN1CC2CC[C@@H]1C[C@@H]2c1sc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2c1C.
What is the InChIKey of 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one?
The InChIKey is QKIDZBXMUADPMQ-JUODMZLFSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-14(2)23-24-18(6)26(21-9-20-8-7-19(21)11-32(20)10-15(3)34)35-28(24)31-25(23)22-12-33-27(29-13-30-33)17(5)16(22)4/h12-14,19-21,31H,7-11H2,1-6H3/t19?,20-,21+/m1/s1.
What are the key properties of 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one?
1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one has a molecular weight of 489.69 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-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[2.2.2]octan-2-yl]propan-2-one is sourced from PubChem (CID 167605530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).