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

C36H45N5OS — CID 58735624

IUPAC1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(pyridin-2-ylmethyl)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)N4C5CCC4CC5)cc3c2CCN2CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C36H45N5OS/c1-24-19-25(2)21-26(20-24)33-30(12-14-39-15-17-40(18-16-39)23-27-7-5-6-13-37-27)31-22-32(43-34(31)38-33)36(3,4)35(42)41-28-8-9-29(41)11-10-28/h5-7,13,19-22,28-29,38H,8-12,14-18,23H2,1-4H3
InChIKeyWQMYREYZYJYNNO-UHFFFAOYSA-N
MW595.86 g/mol
LogP6.70
Rot. Bonds8

About 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(pyridin-2-ylmethyl)piperazin-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-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 58735624) has the molecular formula C36H45N5OS and a molecular weight of 595.86 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one
PubChem CID58735624
Molecular FormulaC36H45N5OS
Molecular Weight595.86 g/mol
Exact Mass595.33
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(pyridin-2-ylmethyl)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)N4C5CCC4CC5)cc3c2CCN2CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C36H45N5OS/c1-24-19-25(2)21-26(20-24)33-30(12-14-39-15-17-40(18-16-39)23-27-7-5-6-13-37-27)31-22-32(43-34(31)38-33)36(3,4)35(42)41-28-8-9-29(41)11-10-28/h5-7,13,19-22,28-29,38H,8-12,14-18,23H2,1-4H3
InChIKeyWQMYREYZYJYNNO-UHFFFAOYSA-N
XLogP6.70
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.86
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[1-[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]piperidin-4-yl]oxane-4-carboxamide
CID 58735644
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 134055432
1-(pyridin-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 171700809
2-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]ethanol
CID 762879
4-acetyl-5-methyl-3-propyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 55858740
N-(4-methylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184500
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-5-[(2S)-pyrrolidin-2-yl]thiophene-2-carboxamide
CID 29153043
(5-amino-2-methylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 120647849
[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 19616975
(E)-4-(dimethylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-2-en-1-one
CID 166416165
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 51362752
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051

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-(pyridin-2-ylmethyl)piperazin-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-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one (CID 58735624) is 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(pyridin-2-ylmethyl)piperazin-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-(pyridin-2-ylmethyl)piperazin-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-(pyridin-2-ylmethyl)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)N4C5CCC4CC5)cc3c2CCN2CCN(Cc3ccccn3)CC2)c1.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one?
The InChIKey is WQMYREYZYJYNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5OS/c1-24-19-25(2)21-26(20-24)33-30(12-14-39-15-17-40(18-16-39)23-27-7-5-6-13-37-27)31-22-32(43-34(31)38-33)36(3,4)35(42)41-28-8-9-29(41)11-10-28/h5-7,13,19-22,28-29,38H,8-12,14-18,23H2,1-4H3.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(pyridin-2-ylmethyl)piperazin-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-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 595.86 g/mol, XLogP of 6.70, 8 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-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58735624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).