4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde

C15H21N3O4 — CID 144703044

IUPAC4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H21N3O4/c19-12-16-8-10-17(11-9-16)13(20)4-2-1-3-7-18-14(21)5-6-15(18)22/h5-6,12H,1-4,7-11H2
InChIKeyMENUHGALRWKWAN-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.23
Rot. Bonds7

About 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde

4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde (PubChem CID 144703044) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde
PubChem CID144703044
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H21N3O4/c19-12-16-8-10-17(11-9-16)13(20)4-2-1-3-7-18-14(21)5-6-15(18)22/h5-6,12H,1-4,7-11H2
InChIKeyMENUHGALRWKWAN-UHFFFAOYSA-N
XLogP-0.23
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
CID 176889453
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
CID 145076573
1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione
CID 170127694
ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 145076820
1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione
CID 166454026
CID 170745532
CID 170745532
6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 121327411
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
1-[6-oxo-6-[(3R)-3-propan-2-ylpyrrolidin-1-yl]hexyl]pyrrole-2,5-dione
CID 134403317
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde (CID 144703044) is 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde?
The InChIKey is MENUHGALRWKWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c19-12-16-8-10-17(11-9-16)13(20)4-2-1-3-7-18-14(21)5-6-15(18)22/h5-6,12H,1-4,7-11H2.
What are the key properties of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde?
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde has a molecular weight of 307.35 g/mol, XLogP of -0.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 144703044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).