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

C36H45N5O2S — CID 58735547

IUPAC5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(Cc3ccc(=O)[nH]c3)CC2)c1
InChIInChI=1S/C36H45N5O2S/c1-23-17-24(2)19-26(18-23)33-29(11-12-39-13-15-40(16-14-39)22-25-5-10-32(42)37-21-25)30-20-31(44-34(30)38-33)36(3,4)35(43)41-27-6-7-28(41)9-8-27/h5,10,17-21,27-28,38H,6-9,11-16,22H2,1-4H3,(H,37,42)
InChIKeyGTRWBWSHHGKBSQ-UHFFFAOYSA-N
MW611.86 g/mol
LogP5.99
Rot. Bonds8

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

5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one (PubChem CID 58735547) has the molecular formula C36H45N5O2S and a molecular weight of 611.86 g/mol. Its IUPAC name is 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one
PubChem CID58735547
Molecular FormulaC36H45N5O2S
Molecular Weight611.86 g/mol
Exact Mass611.33
IUPAC Name5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(Cc3ccc(=O)[nH]c3)CC2)c1
InChIInChI=1S/C36H45N5O2S/c1-23-17-24(2)19-26(18-23)33-29(11-12-39-13-15-40(16-14-39)22-25-5-10-32(42)37-21-25)30-20-31(44-34(30)38-33)36(3,4)35(43)41-27-6-7-28(41)9-8-27/h5,10,17-21,27-28,38H,6-9,11-16,22H2,1-4H3,(H,37,42)
InChIKeyGTRWBWSHHGKBSQ-UHFFFAOYSA-N
XLogP5.99
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.86
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one (CID 58735547) is 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(Cc3ccc(=O)[nH]c3)CC2)c1.
What is the InChIKey of 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one?
The InChIKey is GTRWBWSHHGKBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O2S/c1-23-17-24(2)19-26(18-23)33-29(11-12-39-13-15-40(16-14-39)22-25-5-10-32(42)37-21-25)30-20-31(44-34(30)38-33)36(3,4)35(43)41-27-6-7-28(41)9-8-27/h5,10,17-21,27-28,38H,6-9,11-16,22H2,1-4H3,(H,37,42).
What are the key properties of 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one?
5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one has a molecular weight of 611.86 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperazin-1-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 58735547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).