N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide

C20H19N3O4 — CID 2928413

IUPACN-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C20H19N3O4/c1-12(2)20(25)22-17(13-7-4-3-5-8-13)15-11-16(23(26)27)14-9-6-10-21-18(14)19(15)24/h3-12,17,24H,1-2H3,(H,22,25)
InChIKeyOBRFLLNCMPSLCI-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.71
Rot. Bonds5

About N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide

N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide (PubChem CID 2928413) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide
PubChem CID2928413
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C20H19N3O4/c1-12(2)20(25)22-17(13-7-4-3-5-8-13)15-11-16(23(26)27)14-9-6-10-21-18(14)19(15)24/h3-12,17,24H,1-2H3,(H,22,25)
InChIKeyOBRFLLNCMPSLCI-UHFFFAOYSA-N
XLogP3.71
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide?
The IUPAC name of N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide (CID 2928413) is N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide.
What is the SMILES notation for N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide?
The canonical SMILES for N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide is CC(C)C(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide?
The InChIKey is OBRFLLNCMPSLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12(2)20(25)22-17(13-7-4-3-5-8-13)15-11-16(23(26)27)14-9-6-10-21-18(14)19(15)24/h3-12,17,24H,1-2H3,(H,22,25).
What are the key properties of N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide?
N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide has a molecular weight of 365.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-hydroxy-5-nitroquinolin-7-yl)-phenylmethyl]-2-methylpropanamide is sourced from PubChem (CID 2928413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).