benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate

C31H30N4O4 — CID 174469496

IUPACbenzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(c2ncc(-c3ccccn3)n2C2OC=C(Cc3ccccc3)O2)C1
InChIInChI=1S/C31H30N4O4/c36-30(37-21-24-12-5-2-6-13-24)34-17-9-14-25(20-34)29-33-19-28(27-15-7-8-16-32-27)35(29)31-38-22-26(39-31)18-23-10-3-1-4-11-23/h1-8,10-13,15-16,19,22,25,31H,9,14,17-18,20-21H2
InChIKeyVWAMRZLTRYPHEL-UHFFFAOYSA-N
MW522.61 g/mol
LogP6.05
Rot. Bonds7

About benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate

benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 174469496) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate
PubChem CID174469496
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Namebenzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(c2ncc(-c3ccccn3)n2C2OC=C(Cc3ccccc3)O2)C1
InChIInChI=1S/C31H30N4O4/c36-30(37-21-24-12-5-2-6-13-24)34-17-9-14-25(20-34)29-33-19-28(27-15-7-8-16-32-27)35(29)31-38-22-26(39-31)18-23-10-3-1-4-11-23/h1-8,10-13,15-16,19,22,25,31H,9,14,17-18,20-21H2
InChIKeyVWAMRZLTRYPHEL-UHFFFAOYSA-N
XLogP6.05
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 136632560
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate
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CID 86674634
CID 89393072
CID 89393072
benzyl 3-(1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 171373542
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 130472322
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate
CID 163207712

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate (CID 174469496) is benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(c2ncc(-c3ccccn3)n2C2OC=C(Cc3ccccc3)O2)C1.
What is the InChIKey of benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is VWAMRZLTRYPHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c36-30(37-21-24-12-5-2-6-13-24)34-17-9-14-25(20-34)29-33-19-28(27-15-7-8-16-32-27)35(29)31-38-22-26(39-31)18-23-10-3-1-4-11-23/h1-8,10-13,15-16,19,22,25,31H,9,14,17-18,20-21H2.
What are the key properties of benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate?
benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 522.61 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174469496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).