furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane

C27H28N4O5 — CID 161207283

IUPACfuran-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane
SMILESC.Cc1ccc2nc(OCc3ccccc3)c([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)c2c1
InChIInChI=1S/C26H24N4O5.CH4/c1-18-9-10-21-20(16-18)23(28-11-13-29(14-12-28)26(31)22-8-5-15-34-22)24(30(32)33)25(27-21)35-17-19-6-3-2-4-7-19;/h2-10,15-16H,11-14,17H2,1H3;1H4
InChIKeyNBFDXMYLZDNTFF-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.22
Rot. Bonds6

About furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane

furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane (PubChem CID 161207283) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane.

Molecular Properties

Compound Namefuran-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane
PubChem CID161207283
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Namefuran-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane
SMILESC.Cc1ccc2nc(OCc3ccccc3)c([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)c2c1
InChIInChI=1S/C26H24N4O5.CH4/c1-18-9-10-21-20(16-18)23(28-11-13-29(14-12-28)26(31)22-8-5-15-34-22)24(30(32)33)25(27-21)35-17-19-6-3-2-4-7-19;/h2-10,15-16H,11-14,17H2,1H3;1H4
InChIKeyNBFDXMYLZDNTFF-UHFFFAOYSA-N
XLogP5.22
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane?
The IUPAC name of furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane (CID 161207283) is furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane.
What is the SMILES notation for furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane?
The canonical SMILES for furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane is C.Cc1ccc2nc(OCc3ccccc3)c([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)c2c1.
What is the InChIKey of furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane?
The InChIKey is NBFDXMYLZDNTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5.CH4/c1-18-9-10-21-20(16-18)23(28-11-13-29(14-12-28)26(31)22-8-5-15-34-22)24(30(32)33)25(27-21)35-17-19-6-3-2-4-7-19;/h2-10,15-16H,11-14,17H2,1H3;1H4.
What are the key properties of furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane?
furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane has a molecular weight of 488.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-(6-methyl-3-nitro-2-phenylmethoxyquinolin-4-yl)piperazin-1-yl]methanone;methane is sourced from PubChem (CID 161207283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).