1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one

C17H19N5O3 — CID 3517082

IUPAC1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(NCCCn2ccnc2)c2ccccc21
InChIInChI=1S/C17H19N5O3/c1-2-21-14-7-4-3-6-13(14)15(16(17(21)23)22(24)25)19-8-5-10-20-11-9-18-12-20/h3-4,6-7,9,11-12,19H,2,5,8,10H2,1H3
InChIKeyPLWNLJXMAYGDEV-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.63
Rot. Bonds7

About 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one

1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one (PubChem CID 3517082) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one
PubChem CID3517082
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(NCCCn2ccnc2)c2ccccc21
InChIInChI=1S/C17H19N5O3/c1-2-21-14-7-4-3-6-13(14)15(16(17(21)23)22(24)25)19-8-5-10-20-11-9-18-12-20/h3-4,6-7,9,11-12,19H,2,5,8,10H2,1H3
InChIKeyPLWNLJXMAYGDEV-UHFFFAOYSA-N
XLogP2.63
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one?
The IUPAC name of 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one (CID 3517082) is 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one.
What is the SMILES notation for 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one?
The canonical SMILES for 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one is CCn1c(=O)c([N+](=O)[O-])c(NCCCn2ccnc2)c2ccccc21.
What is the InChIKey of 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one?
The InChIKey is PLWNLJXMAYGDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-2-21-14-7-4-3-6-13(14)15(16(17(21)23)22(24)25)19-8-5-10-20-11-9-18-12-20/h3-4,6-7,9,11-12,19H,2,5,8,10H2,1H3.
What are the key properties of 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one?
1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one has a molecular weight of 341.37 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-imidazol-1-ylpropylamino)-3-nitroquinolin-2-one is sourced from PubChem (CID 3517082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).