N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide

C18H17N3O5 — CID 2921022

IUPACN-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C18H17N3O5/c1-2-5-15(22)20-16(14-7-4-9-26-14)12-10-13(21(24)25)11-6-3-8-19-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,20,22)
InChIKeyLJHWCRCDVDMSTC-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.45
Rot. Bonds6

About N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide

N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide (PubChem CID 2921022) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
PubChem CID2921022
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C18H17N3O5/c1-2-5-15(22)20-16(14-7-4-9-26-14)12-10-13(21(24)25)11-6-3-8-19-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,20,22)
InChIKeyLJHWCRCDVDMSTC-UHFFFAOYSA-N
XLogP3.45
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide?
The IUPAC name of N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide (CID 2921022) is N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide.
What is the SMILES notation for N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide?
The canonical SMILES for N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide is CCCC(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide?
The InChIKey is LJHWCRCDVDMSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-2-5-15(22)20-16(14-7-4-9-26-14)12-10-13(21(24)25)11-6-3-8-19-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,20,22).
What are the key properties of N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide?
N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide has a molecular weight of 355.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[furan-2-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide is sourced from PubChem (CID 2921022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).