5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C28H31N5O6 — CID 54135817

IUPAC5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(N=[N+]=[N-])c2ccccc2)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H31N5O6/c1-5-38-27(34)26-23(15-14-22(31-32-29)19-10-7-6-8-11-19)30-18(4)24(28(35)39-17(2)3)25(26)20-12-9-13-21(16-20)33(36)37/h6-13,16-17,22,24-25H,5,14-15H2,1-4H3
InChIKeyNXPQFXDZUMWKKS-UHFFFAOYSA-N
MW533.59 g/mol
LogP6.37
Rot. Bonds11

About 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54135817) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54135817
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(N=[N+]=[N-])c2ccccc2)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H31N5O6/c1-5-38-27(34)26-23(15-14-22(31-32-29)19-10-7-6-8-11-19)30-18(4)24(28(35)39-17(2)3)25(26)20-12-9-13-21(16-20)33(36)37/h6-13,16-17,22,24-25H,5,14-15H2,1-4H3
InChIKeyNXPQFXDZUMWKKS-UHFFFAOYSA-N
XLogP6.37
TPSA156.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54103683
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
CID 54370888
diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54063050
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-[3-[4,4-diphenylbutan-2-yl(methyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57036049
5-O-ethyl 3-O-methyl 6-(3-ethoxy-3-phenylpropyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54271383
5-O-[4-[3,3-diphenylpropyl(methyl)amino]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54364331
3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54525228

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54135817) is 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCC(N=[N+]=[N-])c2ccccc2)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NXPQFXDZUMWKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-5-38-27(34)26-23(15-14-22(31-32-29)19-10-7-6-8-11-19)30-18(4)24(28(35)39-17(2)3)25(26)20-12-9-13-21(16-20)33(36)37/h6-13,16-17,22,24-25H,5,14-15H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 533.59 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54135817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).