3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C25H30N6O7 — CID 23004122

IUPAC3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCC1=C(C(=O)OCCC#N)CC(C(=O)OC(C)(C)C)=C(COCCN=[N+]=[N-])N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H30N6O7/c1-5-21-19(23(32)37-13-6-11-26)15-20(24(33)38-25(2,3)4)22(16-36-14-12-28-29-27)30(21)17-7-9-18(10-8-17)31(34)35/h7-10H,5-6,12-16H2,1-4H3
InChIKeyBRBFRSMDGIDALZ-UHFFFAOYSA-N
MW526.55 g/mol
LogP4.85
Rot. Bonds12

About 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 23004122) has the molecular formula C25H30N6O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID23004122
Molecular FormulaC25H30N6O7
Molecular Weight526.55 g/mol
Exact Mass526.22
IUPAC Name3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCC1=C(C(=O)OCCC#N)CC(C(=O)OC(C)(C)C)=C(COCCN=[N+]=[N-])N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H30N6O7/c1-5-21-19(23(32)37-13-6-11-26)15-20(24(33)38-25(2,3)4)22(16-36-14-12-28-29-27)30(21)17-7-9-18(10-8-17)31(34)35/h7-10H,5-6,12-16H2,1-4H3
InChIKeyBRBFRSMDGIDALZ-UHFFFAOYSA-N
XLogP4.85
TPSA180.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

Disperse Red 1 methacrylate
CID 5044442
2-cyanoethyl 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
CID 23004050
2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
CID 23004177
2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
CID 13707667
5-O-benzyl 3-O-(2-cyanoethyl) 2-ethyl-6-(methoxymethyl)-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 18360794
N-allyl-N-(2-methacryloyloxyethyl)-4-(4'-nitrophenylazo) benzenamine
CID 19702674
dimethyl 2,6-dimethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 20068869
5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoic acid
CID 21033093
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-1-(4-nitrophenyl)-4-oxo-3,5-pyridinedicarboxylate
CID 21515602
1-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 5-O-methyl 2,2,4,4-tetramethylpentanedioate
CID 54370112
2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
CID 87134217
2-[4-[(4-nitrophenyl)diazenyl]-N-(2-propan-2-yloxyethyl)anilino]ethyl 2-methylprop-2-enoate
CID 134241266

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 23004122) is 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCC1=C(C(=O)OCCC#N)CC(C(=O)OC(C)(C)C)=C(COCCN=[N+]=[N-])N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is BRBFRSMDGIDALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O7/c1-5-21-19(23(32)37-13-6-11-26)15-20(24(33)38-25(2,3)4)22(16-36-14-12-28-29-27)30(21)17-7-9-18(10-8-17)31(34)35/h7-10H,5-6,12-16H2,1-4H3.
What are the key properties of 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 526.55 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 23004122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).