N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide

C21H21N3O4 — CID 3129245

IUPACN-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide
SMILESCCCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIInChI=1S/C21H21N3O4/c1-2-3-9-18(25)23-19(15-6-4-8-16(13-15)24(27)28)17-11-10-14-7-5-12-22-20(14)21(17)26/h4-8,10-13,19,26H,2-3,9H2,1H3,(H,23,25)
InChIKeyIKZCVITWOLNCTJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.24
Rot. Bonds7

About N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide

N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide (PubChem CID 3129245) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide.

Molecular Properties

Compound NameN-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide
PubChem CID3129245
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide
SMILESCCCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIInChI=1S/C21H21N3O4/c1-2-3-9-18(25)23-19(15-6-4-8-16(13-15)24(27)28)17-11-10-14-7-5-12-22-20(14)21(17)26/h4-8,10-13,19,26H,2-3,9H2,1H3,(H,23,25)
InChIKeyIKZCVITWOLNCTJ-UHFFFAOYSA-N
XLogP4.24
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.24
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-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide?
The IUPAC name of N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide (CID 3129245) is N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide.
What is the SMILES notation for N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide?
The canonical SMILES for N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide is CCCCC(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O.
What is the InChIKey of N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide?
The InChIKey is IKZCVITWOLNCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-3-9-18(25)23-19(15-6-4-8-16(13-15)24(27)28)17-11-10-14-7-5-12-22-20(14)21(17)26/h4-8,10-13,19,26H,2-3,9H2,1H3,(H,23,25).
What are the key properties of N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide?
N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide has a molecular weight of 379.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]pentanamide is sourced from PubChem (CID 3129245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).