[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

C26H30N2O4 — CID 46624956

IUPAC[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c1-19(26(31)28-16-14-27(15-17-28)23-8-3-2-4-9-23)32-25(30)13-12-24(29)22-11-10-20-6-5-7-21(20)18-22/h2-4,8-11,18-19H,5-7,12-17H2,1H3
InChIKeyMYLNGEXBVBEKAT-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.42
Rot. Bonds7

About [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (PubChem CID 46624956) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
PubChem CID46624956
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H30N2O4/c1-19(26(31)28-16-14-27(15-17-28)23-8-3-2-4-9-23)32-25(30)13-12-24(29)22-11-10-20-6-5-7-21(20)18-22/h2-4,8-11,18-19H,5-7,12-17H2,1H3
InChIKeyMYLNGEXBVBEKAT-UHFFFAOYSA-N
XLogP3.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8643190
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46811350
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957237
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 47011606
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957417
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 55355067
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55357427
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392603
1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 9255229

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (CID 46624956) is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.
What is the SMILES notation for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The canonical SMILES for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is CC(OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The InChIKey is MYLNGEXBVBEKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-19(26(31)28-16-14-27(15-17-28)23-8-3-2-4-9-23)32-25(30)13-12-24(29)22-11-10-20-6-5-7-21(20)18-22/h2-4,8-11,18-19H,5-7,12-17H2,1H3.
What are the key properties of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate has a molecular weight of 434.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is sourced from PubChem (CID 46624956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).