1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one

C38H56N6O2S — CID 71081332

IUPAC1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC5CCC54)cc3c2CCN2CCN(CC(O)CN3CCNCC3)CC2)c1
InChIInChI=1S/C38H56N6O2S/c1-26-20-27(2)22-29(21-26)35-31(9-13-41-16-18-43(19-17-41)25-30(45)24-42-14-10-39-11-15-42)32-23-34(47-36(32)40-35)38(3,4)37(46)44-12-5-6-28-7-8-33(28)44/h20-23,28,30,33,39-40,45H,5-19,24-25H2,1-4H3
InChIKeyOVZJGQJFNJQMPX-UHFFFAOYSA-N
MW660.97 g/mol
LogP4.62
Rot. Bonds10

About 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one

1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 71081332) has the molecular formula C38H56N6O2S and a molecular weight of 660.97 g/mol. Its IUPAC name is 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
PubChem CID71081332
Molecular FormulaC38H56N6O2S
Molecular Weight660.97 g/mol
Exact Mass660.42
IUPAC Name1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC5CCC54)cc3c2CCN2CCN(CC(O)CN3CCNCC3)CC2)c1
InChIInChI=1S/C38H56N6O2S/c1-26-20-27(2)22-29(21-26)35-31(9-13-41-16-18-43(19-17-41)25-30(45)24-42-14-10-39-11-15-42)32-23-34(47-36(32)40-35)38(3,4)37(46)44-12-5-6-28-7-8-33(28)44/h20-23,28,30,33,39-40,45H,5-19,24-25H2,1-4H3
InChIKeyOVZJGQJFNJQMPX-UHFFFAOYSA-N
XLogP4.62
TPSA78.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.97
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 71081332) is 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-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)N4CCCC5CCC54)cc3c2CCN2CCN(CC(O)CN3CCNCC3)CC2)c1.
What is the InChIKey of 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The InChIKey is OVZJGQJFNJQMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N6O2S/c1-26-20-27(2)22-29(21-26)35-31(9-13-41-16-18-43(19-17-41)25-30(45)24-42-14-10-39-11-15-42)32-23-34(47-36(32)40-35)38(3,4)37(46)44-12-5-6-28-7-8-33(28)44/h20-23,28,30,33,39-40,45H,5-19,24-25H2,1-4H3.
What are the key properties of 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 660.97 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[4.2.0]octan-2-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 71081332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).