3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H34N4O6 — CID 72740560

IUPAC3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC=CC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H34N4O6/c1-4-5-6-7-19-43-33(39)30-24(2)36-25(3)31(32(30)28-11-8-12-29(21-28)38(41)42)34(40)44-20-9-10-26-13-15-27(16-14-26)22-37-18-17-35-23-37/h4-18,21,23,32,36H,19-20,22H2,1-3H3
InChIKeyWQNLKNRUHWSVNR-UHFFFAOYSA-N
MW594.67 g/mol
LogP6.01
Rot. Bonds12

About 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 72740560) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID72740560
Molecular FormulaC34H34N4O6
Molecular Weight594.67 g/mol
Exact Mass594.25
IUPAC Name3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC=CC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H34N4O6/c1-4-5-6-7-19-43-33(39)30-24(2)36-25(3)31(32(30)28-11-8-12-29(21-28)38(41)42)34(40)44-20-9-10-26-13-15-27(16-14-26)22-37-18-17-35-23-37/h4-18,21,23,32,36H,19-20,22H2,1-3H3
InChIKeyWQNLKNRUHWSVNR-UHFFFAOYSA-N
XLogP6.01
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14998987
bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86741578
5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842697
5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842653
5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842758
5-[(2E,4E)-hexa-2,4-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 14877574
[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-[6-(3-nitrophenyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylate
CID 19107313
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
1-[4-[4-(imidazol-1-ylmethyl)phenyl]but-3-enyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67842800
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
5-O-[3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54054062

Frequently Asked Questions

What is the IUPAC name of 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 72740560) is 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC=CC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WQNLKNRUHWSVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-4-5-6-7-19-43-33(39)30-24(2)36-25(3)31(32(30)28-11-8-12-29(21-28)38(41)42)34(40)44-20-9-10-26-13-15-27(16-14-26)22-37-18-17-35-23-37/h4-18,21,23,32,36H,19-20,22H2,1-3H3.
What are the key properties of 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 594.67 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-hexa-2,4-dienyl 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 72740560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).