6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen

C25H49N3O4 — CID 145076492

IUPAC6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen
SMILESCC.CC.CC1CCN(C(=O)CCCCCNC(=O)CCCCCN2C(=O)CCC2=O)C1.[H][H]
InChIInChI=1S/C21H35N3O4.2C2H6.H2/c1-17-12-15-23(16-17)19(26)9-5-2-6-13-22-18(25)8-4-3-7-14-24-20(27)10-11-21(24)28;2*1-2;/h17H,2-16H2,1H3,(H,22,25);2*1-2H3;1H
InChIKeyPBQIZTJKPINJIR-UHFFFAOYSA-N
MW455.68 g/mol
LogP4.54
Rot. Bonds12

About 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen

6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen (PubChem CID 145076492) has the molecular formula C25H49N3O4 and a molecular weight of 455.68 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen
PubChem CID145076492
Molecular FormulaC25H49N3O4
Molecular Weight455.68 g/mol
Exact Mass455.37
IUPAC Name6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen
SMILESCC.CC.CC1CCN(C(=O)CCCCCNC(=O)CCCCCN2C(=O)CCC2=O)C1.[H][H]
InChIInChI=1S/C21H35N3O4.2C2H6.H2/c1-17-12-15-23(16-17)19(26)9-5-2-6-13-22-18(25)8-4-3-7-14-24-20(27)10-11-21(24)28;2*1-2;/h17H,2-16H2,1H3,(H,22,25);2*1-2H3;1H
InChIKeyPBQIZTJKPINJIR-UHFFFAOYSA-N
XLogP4.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.68
LogP ≤ 54.54
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-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 121327411
ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 145076820
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
CID 145076573
6-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoic acid
CID 43352928
N-butyl-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 17035020
3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione
CID 134403475
1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 134403407
ethane;methane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-(4-methylpiperidin-1-yl)-6-oxohexyl]cyclohexane-1-carboxamide;molecular hydrogen
CID 145076822
3-(2,5-dioxopyrrolidin-1-yl)-N-(8-oxooctyl)propanamide
CID 173035040
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
CID 176889453
8-(methylamino)-1-(4-methylpiperidin-1-yl)octan-1-one
CID 143122837
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[hydroxy(methyl)amino]ethyl]butanamide
CID 165403538

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen?
The IUPAC name of 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen (CID 145076492) is 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen.
What is the SMILES notation for 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen?
The canonical SMILES for 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen is CC.CC.CC1CCN(C(=O)CCCCCNC(=O)CCCCCN2C(=O)CCC2=O)C1.[H][H].
What is the InChIKey of 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen?
The InChIKey is PBQIZTJKPINJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4.2C2H6.H2/c1-17-12-15-23(16-17)19(26)9-5-2-6-13-22-18(25)8-4-3-7-14-24-20(27)10-11-21(24)28;2*1-2;/h17H,2-16H2,1H3,(H,22,25);2*1-2H3;1H.
What are the key properties of 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen?
6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen has a molecular weight of 455.68 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen is sourced from PubChem (CID 145076492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).