diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate

C36H28N6O5 — CID 158289128

IUPACdiphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate
SMILESO=C(Oc1ccccc1)Oc1ccccc1.O=C(Oc1ccccc1)n1cnc(-c2cccnc2)c1.c1cncc(-c2cnc[nH]2)c1
InChIInChI=1S/C15H11N3O2.C13H10O3.C8H7N3/c19-15(20-13-6-2-1-3-7-13)18-10-14(17-11-18)12-5-4-8-16-9-12;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2-7(4-9-3-1)8-5-10-6-11-8/h1-11H;1-10H;1-6H,(H,10,11)
InChIKeyGLDJDTVPBYDVFU-UHFFFAOYSA-N
MW624.66 g/mol
LogP7.73
Rot. Bonds5

About diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate

diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate (PubChem CID 158289128) has the molecular formula C36H28N6O5 and a molecular weight of 624.66 g/mol. Its IUPAC name is diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate.

Molecular Properties

Compound Namediphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate
PubChem CID158289128
Molecular FormulaC36H28N6O5
Molecular Weight624.66 g/mol
Exact Mass624.21
IUPAC Namediphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate
SMILESO=C(Oc1ccccc1)Oc1ccccc1.O=C(Oc1ccccc1)n1cnc(-c2cccnc2)c1.c1cncc(-c2cnc[nH]2)c1
InChIInChI=1S/C15H11N3O2.C13H10O3.C8H7N3/c19-15(20-13-6-2-1-3-7-13)18-10-14(17-11-18)12-5-4-8-16-9-12;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2-7(4-9-3-1)8-5-10-6-11-8/h1-11H;1-10H;1-6H,(H,10,11)
InChIKeyGLDJDTVPBYDVFU-UHFFFAOYSA-N
XLogP7.73
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)piperidine-1-carboxylate
CID 18332663
2-phenoxy-5-(2-pyridin-3-yl-1H-imidazol-5-yl)pyrimidine
CID 59252396
US10981911, Example 46
CID 135142706
phenyl N-[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]carbamate
CID 162718220
[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
CID 11408568
phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
CID 15616792
[4-[[5-(trifluoromethyl)pyridin-2-yl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
CID 69541473
phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
CID 70043606
[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 87882810
phenyl N-[2-[2-fluoro-5-(pyrrolidine-1-carbonylamino)phenyl]imidazo[1,2-a]pyrimidin-6-yl]carbamate
CID 140701375
phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
CID 153808733
phenyl 2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 172555176

Frequently Asked Questions

What is the IUPAC name of diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate?
The IUPAC name of diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate (CID 158289128) is diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate.
What is the SMILES notation for diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate?
The canonical SMILES for diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate is O=C(Oc1ccccc1)Oc1ccccc1.O=C(Oc1ccccc1)n1cnc(-c2cccnc2)c1.c1cncc(-c2cnc[nH]2)c1.
What is the InChIKey of diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate?
The InChIKey is GLDJDTVPBYDVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2.C13H10O3.C8H7N3/c19-15(20-13-6-2-1-3-7-13)18-10-14(17-11-18)12-5-4-8-16-9-12;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-2-7(4-9-3-1)8-5-10-6-11-8/h1-11H;1-10H;1-6H,(H,10,11).
What are the key properties of diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate?
diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate has a molecular weight of 624.66 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl carbonate;3-(1H-imidazol-5-yl)pyridine;phenyl 4-pyridin-3-ylimidazole-1-carboxylate is sourced from PubChem (CID 158289128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).