ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate

C27H32N4O5 — CID 53094534

IUPACethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)cc1
InChIInChI=1S/C27H32N4O5/c1-3-36-26(34)21-8-10-22(11-9-21)28-27(35)29-14-12-23(13-15-29)31-17-16-30(24(32)25(31)33)18-20-6-4-19(2)5-7-20/h4-11,23H,3,12-18H2,1-2H3,(H,28,35)
InChIKeyWQDCQBMHGCWONB-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.04
Rot. Bonds6

About ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate

ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate (PubChem CID 53094534) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate
PubChem CID53094534
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nameethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)cc1
InChIInChI=1S/C27H32N4O5/c1-3-36-26(34)21-8-10-22(11-9-21)28-27(35)29-14-12-23(13-15-29)31-17-16-30(24(32)25(31)33)18-20-6-4-19(2)5-7-20/h4-11,23H,3,12-18H2,1-2H3,(H,28,35)
InChIKeyWQDCQBMHGCWONB-UHFFFAOYSA-N
XLogP3.04
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 46364615
4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53009375
N-(4-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098532
1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
CID 53053317
N-(2-ethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098535
ethyl 4-[[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885474
N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 93060584
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(5-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 53030710
4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide
CID 53135499
4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53098565
N-(3,4-dimethylphenyl)-4-[4-(2-methoxyethyl)-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 20955487
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate (CID 53094534) is ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is WQDCQBMHGCWONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-3-36-26(34)21-8-10-22(11-9-21)28-27(35)29-14-12-23(13-15-29)31-17-16-30(24(32)25(31)33)18-20-6-4-19(2)5-7-20/h4-11,23H,3,12-18H2,1-2H3,(H,28,35).
What are the key properties of ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 492.58 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 53094534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).