3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide

C26H39N3O2 — CID 122575650

IUPAC3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide
SMILESCc1cccc(C(C)N2CCN(C(=O)CNC(=O)C3(C)CC(C)CC4CC4C3)CC2)c1
InChIInChI=1S/C26H39N3O2/c1-18-6-5-7-21(12-18)20(3)28-8-10-29(11-9-28)24(30)17-27-25(31)26(4)15-19(2)13-22-14-23(22)16-26/h5-7,12,19-20,22-23H,8-11,13-17H2,1-4H3,(H,27,31)
InChIKeyGEBKYHIJYJOKKU-UHFFFAOYSA-N
MW425.62 g/mol
LogP3.78
Rot. Bonds5

About 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide

3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide (PubChem CID 122575650) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide
PubChem CID122575650
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide
SMILESCc1cccc(C(C)N2CCN(C(=O)CNC(=O)C3(C)CC(C)CC4CC4C3)CC2)c1
InChIInChI=1S/C26H39N3O2/c1-18-6-5-7-21(12-18)20(3)28-8-10-29(11-9-28)24(30)17-27-25(31)26(4)15-19(2)13-22-14-23(22)16-26/h5-7,12,19-20,22-23H,8-11,13-17H2,1-4H3,(H,27,31)
InChIKeyGEBKYHIJYJOKKU-UHFFFAOYSA-N
XLogP3.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide with MolForge

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Related Compounds

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 144527604
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608
2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 154704360
3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one
CID 142156586
1-[(1S)-1-(3-methylphenyl)ethyl]piperazine
CID 92754613
N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
CID 3505401
N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide
CID 95899527
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
CID 2050903
3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile
CID 99824229
1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 110708807

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide (CID 122575650) is 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide is Cc1cccc(C(C)N2CCN(C(=O)CNC(=O)C3(C)CC(C)CC4CC4C3)CC2)c1.
What is the InChIKey of 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide?
The InChIKey is GEBKYHIJYJOKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-18-6-5-7-21(12-18)20(3)28-8-10-29(11-9-28)24(30)17-27-25(31)26(4)15-19(2)13-22-14-23(22)16-26/h5-7,12,19-20,22-23H,8-11,13-17H2,1-4H3,(H,27,31).
What are the key properties of 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide?
3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide has a molecular weight of 425.62 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-[4-[1-(3-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]bicyclo[5.1.0]octane-3-carboxamide is sourced from PubChem (CID 122575650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).