1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione

C20H28N4O4 — CID 119663727

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
SMILESNCCCOC1CCN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)CC1
InChIInChI=1S/C20H28N4O4/c21-10-3-13-28-15-8-11-23(12-9-15)19(26)6-7-20(27)24-14-18(25)22-16-4-1-2-5-17(16)24/h1-2,4-5,15H,3,6-14,21H2,(H,22,25)
InChIKeyRIIQDFXRHUHWOV-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.11
Rot. Bonds7

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione

1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione (PubChem CID 119663727) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
PubChem CID119663727
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
SMILESNCCCOC1CCN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)CC1
InChIInChI=1S/C20H28N4O4/c21-10-3-13-28-15-8-11-23(12-9-15)19(26)6-7-20(27)24-14-18(25)22-16-4-1-2-5-17(16)24/h1-2,4-5,15H,3,6-14,21H2,(H,22,25)
InChIKeyRIIQDFXRHUHWOV-UHFFFAOYSA-N
XLogP1.11
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione (CID 119663727) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione is NCCCOC1CCN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
The InChIKey is RIIQDFXRHUHWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c21-10-3-13-28-15-8-11-23(12-9-15)19(26)6-7-20(27)24-14-18(25)22-16-4-1-2-5-17(16)24/h1-2,4-5,15H,3,6-14,21H2,(H,22,25).
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione has a molecular weight of 388.47 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione is sourced from PubChem (CID 119663727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).