6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen

C23H41N3O4 — CID 145076573

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
SMILESCC.O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)N1CCCCC1.[H][H]
InChIInChI=1S/C21H33N3O4.C2H6.H2/c25-18(10-4-2-9-17-24-20(27)12-13-21(24)28)22-14-6-1-5-11-19(26)23-15-7-3-8-16-23;1-2;/h12-13H,1-11,14-17H2,(H,22,25);1-2H3;1H
InChIKeyKMSZLDRTEGAJED-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.43
Rot. Bonds12

About 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen

6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen (PubChem CID 145076573) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
PubChem CID145076573
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
SMILESCC.O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)N1CCCCC1.[H][H]
InChIInChI=1S/C21H33N3O4.C2H6.H2/c25-18(10-4-2-9-17-24-20(27)12-13-21(24)28)22-14-6-1-5-11-19(26)23-15-7-3-8-16-23;1-2;/h12-13H,1-11,14-17H2,(H,22,25);1-2H3;1H
InChIKeyKMSZLDRTEGAJED-UHFFFAOYSA-N
XLogP3.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-triethoxysilylpropyl)hexanamide
CID 68529177
Maleimide-(CH2)5-CONH-CH2CH2NH2
CID 85794122
6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
CID 4568604
6-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 18671257
6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide
CID 18724283
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-methylhexanamide
CID 20719177
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[2-[ethyl(methyl)amino]ethyl]hexanamide
CID 23516853
1-[6-[4-(2-Methylpropanoyl)piperazin-1-yl]-6-oxohexyl]pyrrole-2,5-dione
CID 57835992
12-(2,5-dioxopyrrol-1-yl)-N-methyl-10-oxododecanamide
CID 58066928
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylhexanamide
CID 58112370

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen (CID 145076573) is 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen is CC.O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)N1CCCCC1.[H][H].
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen?
The InChIKey is KMSZLDRTEGAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4.C2H6.H2/c25-18(10-4-2-9-17-24-20(27)12-13-21(24)28)22-14-6-1-5-11-19(26)23-15-7-3-8-16-23;1-2;/h12-13H,1-11,14-17H2,(H,22,25);1-2H3;1H.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen?
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen has a molecular weight of 423.60 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen is sourced from PubChem (CID 145076573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).