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

C37H51N5O2S — CID 58735730

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-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-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 58735730) has the molecular formula C37H51N5O2S and a molecular weight of 629.92 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-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-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
• PubChem CID: 58735730
• Molecular Formula: C37H51N5O2S
• Molecular Weight: 629.92 g/mol
• Exact Mass: 629.38
• IUPAC Name: 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-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(C(=O)N3CCN(C)CC3)CC2)c1
• InChI: InChI=1S/C37H51N5O2S/c1-24-20-25(2)22-27(21-24)33-30(12-15-40-13-10-26(11-14-40)35(43)41-18-16-39(5)17-19-41)31-23-32(45-34(31)38-33)37(3,4)36(44)42-28-6-7-29(42)9-8-28/h20-23,26,28-29,38H,6-19H2,1-5H3
• InChIKey: TUDWAEHUINFVJW-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.92
LogP ≤ 5	5.97
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-[4-(4-methylpiperazine-1-carbonyl)piperidin-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-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 58735730) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-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-[4-(4-methylpiperazine-1-carbonyl)piperidin-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-[4-(4-methylpiperazine-1-carbonyl)piperidin-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(C(=O)N3CCN(C)CC3)CC2)c1.

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

The InChIKey is TUDWAEHUINFVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O2S/c1-24-20-25(2)22-27(21-24)33-30(12-15-40-13-10-26(11-14-40)35(43)41-18-16-39(5)17-19-41)31-23-32(45-34(31)38-33)37(3,4)36(44)42-28-6-7-29(42)9-8-28/h20-23,26,28-29,38H,6-19H2,1-5H3.

What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-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-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 629.92 g/mol, XLogP of 5.97, 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-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58735730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).