N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine

C19H17N5O5 — CID 46495086

IUPACN-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H17N5O5/c25-23(26)16-12-17(24(27)28)19(18-15(16)2-1-7-20-18)21-13-3-5-14(6-4-13)22-8-10-29-11-9-22/h1-7,12,21H,8-11H2
InChIKeyRJCVLOKQRAEACJ-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.63
Rot. Bonds5

About N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine

N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine (PubChem CID 46495086) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine
PubChem CID46495086
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC NameN-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H17N5O5/c25-23(26)16-12-17(24(27)28)19(18-15(16)2-1-7-20-18)21-13-3-5-14(6-4-13)22-8-10-29-11-9-22/h1-7,12,21H,8-11H2
InChIKeyRJCVLOKQRAEACJ-UHFFFAOYSA-N
XLogP3.63
TPSA123.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine (CID 46495086) is N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine is O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine?
The InChIKey is RJCVLOKQRAEACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5/c25-23(26)16-12-17(24(27)28)19(18-15(16)2-1-7-20-18)21-13-3-5-14(6-4-13)22-8-10-29-11-9-22/h1-7,12,21H,8-11H2.
What are the key properties of N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine?
N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine has a molecular weight of 395.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-5,7-dinitroquinolin-8-amine is sourced from PubChem (CID 46495086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).