5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate

C33H34N6O6 — CID 70457403

IUPAC5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC(=O)CC(c2ccc(Cc3ncc[nH]3)cc2)n2ccnc2)C1c1ccccn1
InChIInChI=1S/C33H34N6O6/c1-21-29(32(41)43-3)31(25-6-4-5-11-35-25)30(22(2)38-21)33(42)45-17-16-44-28(40)19-26(39-15-14-34-20-39)24-9-7-23(8-10-24)18-27-36-12-13-37-27/h4-15,20,26,31,38H,16-19H2,1-3H3,(H,36,37)
InChIKeyRUDQVXUMFFEANK-UHFFFAOYSA-N
MW610.67 g/mol
LogP3.77
Rot. Bonds12

About 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70457403) has the molecular formula C33H34N6O6 and a molecular weight of 610.67 g/mol. Its IUPAC name is 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70457403
Molecular FormulaC33H34N6O6
Molecular Weight610.67 g/mol
Exact Mass610.25
IUPAC Name5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC(=O)CC(c2ccc(Cc3ncc[nH]3)cc2)n2ccnc2)C1c1ccccn1
InChIInChI=1S/C33H34N6O6/c1-21-29(32(41)43-3)31(25-6-4-5-11-35-25)30(22(2)38-21)33(42)45-17-16-44-28(40)19-26(39-15-14-34-20-39)24-9-7-23(8-10-24)18-27-36-12-13-37-27/h4-15,20,26,31,38H,16-19H2,1-3H3,(H,36,37)
InChIKeyRUDQVXUMFFEANK-UHFFFAOYSA-N
XLogP3.77
TPSA150.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-pyridazin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842691
5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842773
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
quinolin-7-yl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate
CID 139543960
5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(2-methyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67842696
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(1H-indol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19100178
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14303276
methyl (4S)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 716545
propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate
CID 57219853

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70457403) is 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC(=O)CC(c2ccc(Cc3ncc[nH]3)cc2)n2ccnc2)C1c1ccccn1.
What is the InChIKey of 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RUDQVXUMFFEANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O6/c1-21-29(32(41)43-3)31(25-6-4-5-11-35-25)30(22(2)38-21)33(42)45-17-16-44-28(40)19-26(39-15-14-34-20-39)24-9-7-23(8-10-24)18-27-36-12-13-37-27/h4-15,20,26,31,38H,16-19H2,1-3H3,(H,36,37).
What are the key properties of 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 610.67 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[3-imidazol-1-yl-3-[4-(1H-imidazol-2-ylmethyl)phenyl]propanoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70457403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).