6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide

C20H32N4O4 — CID 176889453

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)N1CCNCC1
InChIInChI=1S/C20H32N4O4/c25-17(7-3-2-6-14-24-19(27)9-10-20(24)28)22-11-5-1-4-8-18(26)23-15-12-21-13-16-23/h9-10,21H,1-8,11-16H2,(H,22,25)
InChIKeyMWQVXGCOUWYKFA-UHFFFAOYSA-N
MW392.50 g/mol
LogP0.58
Rot. Bonds12

About 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide (PubChem CID 176889453) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
PubChem CID176889453
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)N1CCNCC1
InChIInChI=1S/C20H32N4O4/c25-17(7-3-2-6-14-24-19(27)9-10-20(24)28)22-11-5-1-4-8-18(26)23-15-12-21-13-16-23/h9-10,21H,1-8,11-16H2,(H,22,25)
InChIKeyMWQVXGCOUWYKFA-UHFFFAOYSA-N
XLogP0.58
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
CID 145076573
6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 121327411
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde
CID 144703044
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[4-(2-oxo-2-piperazin-1-ylacetyl)piperazin-1-yl](1,2-13C2)ethyl]amino](1,2-13C2)ethyl]butan(15N)amide;2,2,2-trifluoroacetic acid
CID 159713474
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamic acid
CID 121412813
16-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propylamino]-16-oxohexadecane-1-sulfonic acid
CID 71468255
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-yl]-6-oxohexyl]pentanamide
CID 171038208
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
6-(2,5-dioxopyrrol-1-yl)-N-piperidin-4-ylhexanamide
CID 176889456

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide (CID 176889453) is 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide is O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)N1CCNCC1.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide?
The InChIKey is MWQVXGCOUWYKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c25-17(7-3-2-6-14-24-19(27)9-10-20(24)28)22-11-5-1-4-8-18(26)23-15-12-21-13-16-23/h9-10,21H,1-8,11-16H2,(H,22,25).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide has a molecular weight of 392.50 g/mol, XLogP of 0.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide is sourced from PubChem (CID 176889453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).