bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone

C26H30N2O9-4 — CID 20838508

IUPACbis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(C3CCCC3)cc2)CC1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C18H26N2O.2C4H4O4/c1-19-10-12-20(13-11-19)14-18(21)17-8-6-16(7-9-17)15-4-2-3-5-15;2*5-3(6)1-2-4(7)8/h6-9,15H,2-5,10-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-
InChIKeyROVSZMARIWBEAL-SPIKMXEPSA-J
MW514.53 g/mol
LogP-3.14
Rot. Bonds8

About bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone

bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 20838508) has the molecular formula C26H30N2O9-4 and a molecular weight of 514.53 g/mol. Its IUPAC name is bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Namebis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID20838508
Molecular FormulaC26H30N2O9-4
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC Namebis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(C3CCCC3)cc2)CC1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C18H26N2O.2C4H4O4/c1-19-10-12-20(13-11-19)14-18(21)17-8-6-16(7-9-17)15-4-2-3-5-15;2*5-3(6)1-2-4(7)8/h6-9,15H,2-5,10-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-
InChIKeyROVSZMARIWBEAL-SPIKMXEPSA-J
XLogP-3.14
TPSA184.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 5-3.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone (CID 20838508) is bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2ccc(C3CCCC3)cc2)CC1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ROVSZMARIWBEAL-SPIKMXEPSA-J. The full InChI is InChI=1S/C18H26N2O.2C4H4O4/c1-19-10-12-20(13-11-19)14-18(21)17-8-6-16(7-9-17)15-4-2-3-5-15;2*5-3(6)1-2-4(7)8/h6-9,15H,2-5,10-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 514.53 g/mol, XLogP of -3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 20838508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).