methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate

C26H22N2O5 — CID 102125045

IUPACmethyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1c(CCc2ccccc2)n(Cc2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C26H22N2O5/c1-33-26(30)24-21-14-13-20(28(31)32)16-22(21)25(29)27(17-19-10-6-3-7-11-19)23(24)15-12-18-8-4-2-5-9-18/h2-11,13-14,16H,12,15,17H2,1H3
InChIKeyXLFKEWWURXHEBJ-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.53
Rot. Bonds7

About methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate

methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate (PubChem CID 102125045) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate
PubChem CID102125045
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namemethyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1c(CCc2ccccc2)n(Cc2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C26H22N2O5/c1-33-26(30)24-21-14-13-20(28(31)32)16-22(21)25(29)27(17-19-10-6-3-7-11-19)23(24)15-12-18-8-4-2-5-9-18/h2-11,13-14,16H,12,15,17H2,1H3
InChIKeyXLFKEWWURXHEBJ-UHFFFAOYSA-N
XLogP4.53
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate (CID 102125045) is methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate is COC(=O)c1c(CCc2ccccc2)n(Cc2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate?
The InChIKey is XLFKEWWURXHEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-33-26(30)24-21-14-13-20(28(31)32)16-22(21)25(29)27(17-19-10-6-3-7-11-19)23(24)15-12-18-8-4-2-5-9-18/h2-11,13-14,16H,12,15,17H2,1H3.
What are the key properties of methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate?
methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-7-nitro-1-oxo-3-(2-phenylethyl)isoquinoline-4-carboxylate is sourced from PubChem (CID 102125045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).