tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate

C24H25N3O6 — CID 58019936

IUPACtert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate
SMILESCOc1ccc(Cn2ccc(NC(=O)OC(C)(C)C)cc2=O)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O6/c1-24(2,3)33-23(29)25-18-10-11-26(22(28)14-18)15-16-8-9-21(32-4)20(12-16)17-6-5-7-19(13-17)27(30)31/h5-14H,15H2,1-4H3,(H,25,29)
InChIKeyUJOQXWITZXFATA-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.83
Rot. Bonds6

About tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate

tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate (PubChem CID 58019936) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate
PubChem CID58019936
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Nametert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate
SMILESCOc1ccc(Cn2ccc(NC(=O)OC(C)(C)C)cc2=O)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O6/c1-24(2,3)33-23(29)25-18-10-11-26(22(28)14-18)15-16-8-9-21(32-4)20(12-16)17-6-5-7-19(13-17)27(30)31/h5-14H,15H2,1-4H3,(H,25,29)
InChIKeyUJOQXWITZXFATA-UHFFFAOYSA-N
XLogP4.83
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
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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Related Compounds

tert-butyl N-[[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenyl]methyl]carbamate
CID 58020362
1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
CID 58020009
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 68789482
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
CID 159944576
CID 159944576
[3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazol-4-yl]methanol;methyl 3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]imidazole-4-carboxylate;oxolane
CID 158094713
[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 68790620
methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
CID 68786234
N-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 68790949
2-amino-7-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-purin-6-one
CID 135884531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate (CID 58019936) is tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate is COc1ccc(Cn2ccc(NC(=O)OC(C)(C)C)cc2=O)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate?
The InChIKey is UJOQXWITZXFATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-24(2,3)33-23(29)25-18-10-11-26(22(28)14-18)15-16-8-9-21(32-4)20(12-16)17-6-5-7-19(13-17)27(30)31/h5-14H,15H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate?
tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate has a molecular weight of 451.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-2-oxo-4-pyridinyl]carbamate is sourced from PubChem (CID 58019936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).