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

C34H46N4O2S — CID 58735760

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-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-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 58735760) has the molecular formula C34H46N4O2S and a molecular weight of 574.84 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-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-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
• PubChem CID: 58735760
• Molecular Formula: C34H46N4O2S
• Molecular Weight: 574.84 g/mol
• Exact Mass: 574.33
• IUPAC Name: 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-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)cc3c2CCN2CCC(N3CCOCC3)C2)c1
• InChI: InChI=1S/C34H46N4O2S/c1-22-17-23(2)19-24(18-22)31-28(10-12-36-11-9-27(21-36)37-13-15-40-16-14-37)29-20-30(41-32(29)35-31)34(3,4)33(39)38-25-5-6-26(38)8-7-25/h17-20,25-27,35H,5-16,21H2,1-4H3
• InChIKey: FSAHACXBOJXNOE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 51.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.84
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-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-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 58735760) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-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-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-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-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-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)cc3c2CCN2CCC(N3CCOCC3)C2)c1.

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

The InChIKey is FSAHACXBOJXNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O2S/c1-22-17-23(2)19-24(18-22)31-28(10-12-36-11-9-27(21-36)37-13-15-40-16-14-37)29-20-30(41-32(29)35-31)34(3,4)33(39)38-25-5-6-26(38)8-7-25/h17-20,25-27,35H,5-16,21H2,1-4H3.

What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-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-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 574.84 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-(3-morpholin-4-ylpyrrolidin-1-yl)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58735760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).