5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one

C24H34N4O3 — CID 110200060

IUPAC5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
SMILESC=CCN1CCN(C(=O)C2CCCN(C(=O)c3ccccc3)CCC(=O)NCC2)CC1
InChIInChI=1S/C24H34N4O3/c1-2-13-26-16-18-28(19-17-26)24(31)21-9-6-14-27(15-11-22(29)25-12-10-21)23(30)20-7-4-3-5-8-20/h2-5,7-8,21H,1,6,9-19H2,(H,25,29)
InChIKeyLLYCNDUQNHNTKB-UHFFFAOYSA-N
MW426.56 g/mol
LogP1.77
Rot. Bonds4

About 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one

5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one (PubChem CID 110200060) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
PubChem CID110200060
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
SMILESC=CCN1CCN(C(=O)C2CCCN(C(=O)c3ccccc3)CCC(=O)NCC2)CC1
InChIInChI=1S/C24H34N4O3/c1-2-13-26-16-18-28(19-17-26)24(31)21-9-6-14-27(15-11-22(29)25-12-10-21)23(30)20-7-4-3-5-8-20/h2-5,7-8,21H,1,6,9-19H2,(H,25,29)
InChIKeyLLYCNDUQNHNTKB-UHFFFAOYSA-N
XLogP1.77
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200078
1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200029
1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide
CID 110200079
1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200013
1-(1-benzylpiperidine-3-carbonyl)-1,4-diazepan-5-one
CID 56821816
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669
cyclopropyl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 6467866
cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110798986
1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200066
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-phenylethanone
CID 110366202

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one (CID 110200060) is 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one is C=CCN1CCN(C(=O)C2CCCN(C(=O)c3ccccc3)CCC(=O)NCC2)CC1.
What is the InChIKey of 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
The InChIKey is LLYCNDUQNHNTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-2-13-26-16-18-28(19-17-26)24(31)21-9-6-14-27(15-11-22(29)25-12-10-21)23(30)20-7-4-3-5-8-20/h2-5,7-8,21H,1,6,9-19H2,(H,25,29).
What are the key properties of 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one has a molecular weight of 426.56 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).