ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate

C25H21N3O4 — CID 44614223

IUPACethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate
SMILESCCOC(=O)N1CCc2c(c(-c3ccc([N+](=O)[O-])cc3)nc3ccc4ccccc4c23)C1
InChIInChI=1S/C25H21N3O4/c1-2-32-25(29)27-14-13-20-21(15-27)24(17-7-10-18(11-8-17)28(30)31)26-22-12-9-16-5-3-4-6-19(16)23(20)22/h3-12H,2,13-15H2,1H3
InChIKeyOCLDYVXWISAEFI-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.48
Rot. Bonds3

About ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate

ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate (PubChem CID 44614223) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate
PubChem CID44614223
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Nameethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate
SMILESCCOC(=O)N1CCc2c(c(-c3ccc([N+](=O)[O-])cc3)nc3ccc4ccccc4c23)C1
InChIInChI=1S/C25H21N3O4/c1-2-32-25(29)27-14-13-20-21(15-27)24(17-7-10-18(11-8-17)28(30)31)26-22-12-9-16-5-3-4-6-19(16)23(20)22/h3-12H,2,13-15H2,1H3
InChIKeyOCLDYVXWISAEFI-UHFFFAOYSA-N
XLogP5.48
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxy-3-nitrophenyl)-3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110530904
2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate
CID 6967825
ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141197327
5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110529915
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3281197
3-ethoxycarbonyl-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-11-carboxylic acid
CID 152744887
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol
CID 136781562
2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate
CID 11547025
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
(4-nitrophenyl)methyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415206

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate (CID 44614223) is ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate is CCOC(=O)N1CCc2c(c(-c3ccc([N+](=O)[O-])cc3)nc3ccc4ccccc4c23)C1.
What is the InChIKey of ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate?
The InChIKey is OCLDYVXWISAEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-2-32-25(29)27-14-13-20-21(15-27)24(17-7-10-18(11-8-17)28(30)31)26-22-12-9-16-5-3-4-6-19(16)23(20)22/h3-12H,2,13-15H2,1H3.
What are the key properties of ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate?
ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate is sourced from PubChem (CID 44614223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).