3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C27H30N2O6 — CID 146204538

IUPAC3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc(NO)c1
InChIInChI=1S/C27H30N2O6/c1-18-23(26(30)34-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29-32)24(19(2)28-18)27(31)35-16-15-33-3/h4-13,17,25,28-29,32H,14-16H2,1-3H3/b11-8+
InChIKeyIQGMBAUPRNUYTG-DHZHZOJOSA-N
MW478.55 g/mol
LogP4.17
Rot. Bonds10

About 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 146204538) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID146204538
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc(NO)c1
InChIInChI=1S/C27H30N2O6/c1-18-23(26(30)34-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29-32)24(19(2)28-18)27(31)35-16-15-33-3/h4-13,17,25,28-29,32H,14-16H2,1-3H3/b11-8+
InChIKeyIQGMBAUPRNUYTG-DHZHZOJOSA-N
XLogP4.17
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-(4-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366636
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366648
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
4-(4-chlorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949286
4-(3-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949276
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139843494
4-(3-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949270
[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 22949177
3-O-methyl 5-O-(3-phenylprop-2-enyl) 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67937132

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 146204538) is 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc(NO)c1.
What is the InChIKey of 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IQGMBAUPRNUYTG-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-18-23(26(30)34-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29-32)24(19(2)28-18)27(31)35-16-15-33-3/h4-13,17,25,28-29,32H,14-16H2,1-3H3/b11-8+.
What are the key properties of 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-[3-(hydroxyamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 146204538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).