1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one

C29H38N4OS — CID 58735486

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 58735486) has the molecular formula C29H38N4OS and a molecular weight of 490.72 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
• PubChem CID: 58735486
• Molecular Formula: C29H38N4OS
• Molecular Weight: 490.72 g/mol
• Exact Mass: 490.28
• IUPAC Name: 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
• SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CN2CCNCC2)c1
• InChI: InChI=1S/C29H38N4OS/c1-18-13-19(2)15-20(14-18)26-24(17-32-11-9-30-10-12-32)23-16-25(35-27(23)31-26)29(3,4)28(34)33-21-5-6-22(33)8-7-21/h13-16,21-22,30-31H,5-12,17H2,1-4H3
• InChIKey: UYMHOZCLIZNKCL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?

The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 58735486) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CN2CCNCC2)c1.

What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?

The InChIKey is UYMHOZCLIZNKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4OS/c1-18-13-19(2)15-20(14-18)26-24(17-32-11-9-30-10-12-32)23-16-25(35-27(23)31-26)29(3,4)28(34)33-21-5-6-22(33)8-7-21/h13-16,21-22,30-31H,5-12,17H2,1-4H3.

What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?

1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 490.72 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58735486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).