7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one

C18H26N4O3 — CID 70692497

IUPAC7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(CCCCCN2CCCCC2)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C18H26N4O3/c23-18-14-21(12-6-2-5-11-20-9-3-1-4-10-20)17-8-7-15(22(24)25)13-16(17)19-18/h7-8,13H,1-6,9-12,14H2,(H,19,23)
InChIKeyPPVCTWNXTKRALS-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.01
Rot. Bonds7

About 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one

7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 70692497) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one
PubChem CID70692497
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(CCCCCN2CCCCC2)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C18H26N4O3/c23-18-14-21(12-6-2-5-11-20-9-3-1-4-10-20)17-8-7-15(22(24)25)13-16(17)19-18/h7-8,13H,1-6,9-12,14H2,(H,19,23)
InChIKeyPPVCTWNXTKRALS-UHFFFAOYSA-N
XLogP3.01
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one (CID 70692497) is 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one is O=C1CN(CCCCCN2CCCCC2)c2ccc([N+](=O)[O-])cc2N1.
What is the InChIKey of 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is PPVCTWNXTKRALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c23-18-14-21(12-6-2-5-11-20-9-3-1-4-10-20)17-8-7-15(22(24)25)13-16(17)19-18/h7-8,13H,1-6,9-12,14H2,(H,19,23).
What are the key properties of 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one?
7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 346.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-(5-piperidin-1-ylpentyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 70692497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).