tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C22H25N3O6 — CID 142348403

IUPACtert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc([N+](=O)[O-])c(C=O)c3)nc21
InChIInChI=1S/C22H25N3O6/c1-22(2,3)31-21(27)24-11-4-5-15-6-7-17(23-20(15)24)10-12-30-18-8-9-19(25(28)29)16(13-18)14-26/h6-9,13-14H,4-5,10-12H2,1-3H3
InChIKeyILOQCGAVEADRDF-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 142348403) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID142348403
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc([N+](=O)[O-])c(C=O)c3)nc21
InChIInChI=1S/C22H25N3O6/c1-22(2,3)31-21(27)24-11-4-5-15-6-7-17(23-20(15)24)10-12-30-18-8-9-19(25(28)29)16(13-18)14-26/h6-9,13-14H,4-5,10-12H2,1-3H3
InChIKeyILOQCGAVEADRDF-UHFFFAOYSA-N
XLogP4.11
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 142348403) is tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(CCOc3ccc([N+](=O)[O-])c(C=O)c3)nc21.
What is the InChIKey of tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is ILOQCGAVEADRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-22(2,3)31-21(27)24-11-4-5-15-6-7-17(23-20(15)24)10-12-30-18-8-9-19(25(28)29)16(13-18)14-26/h6-9,13-14H,4-5,10-12H2,1-3H3.
What are the key properties of tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 142348403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).