benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C31H30N4O4 — CID 174469471

IUPACbenzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cccc(-c2cnc(C3CCN(C(=O)OCc4ccccc4)C3)n2C2=C(Cc3ccccc3)OCO2)n1
InChIInChI=1S/C31H30N4O4/c1-22-9-8-14-26(33-22)27-18-32-29(35(27)30-28(38-21-39-30)17-23-10-4-2-5-11-23)25-15-16-34(19-25)31(36)37-20-24-12-6-3-7-13-24/h2-14,18,25H,15-17,19-21H2,1H3
InChIKeyOGADZQLSTDZYLV-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.75
Rot. Bonds7

About benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate

benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 174469471) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID174469471
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Namebenzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cccc(-c2cnc(C3CCN(C(=O)OCc4ccccc4)C3)n2C2=C(Cc3ccccc3)OCO2)n1
InChIInChI=1S/C31H30N4O4/c1-22-9-8-14-26(33-22)27-18-32-29(35(27)30-28(38-21-39-30)17-23-10-4-2-5-11-23)25-15-16-34(19-25)31(36)37-20-24-12-6-3-7-13-24/h2-14,18,25H,15-17,19-21H2,1H3
InChIKeyOGADZQLSTDZYLV-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 11705985
benzyl (3R)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 86674634
benzyl 3-[1-(4-benzyl-1,3-dioxol-2-yl)-5-pyridin-2-ylimidazol-2-yl]piperidine-1-carboxylate
CID 174469496
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 130472322
benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate
CID 163207712
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
CID 127239703
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 174469471) is benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate is Cc1cccc(-c2cnc(C3CCN(C(=O)OCc4ccccc4)C3)n2C2=C(Cc3ccccc3)OCO2)n1.
What is the InChIKey of benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is OGADZQLSTDZYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-22-9-8-14-26(33-22)27-18-32-29(35(27)30-28(38-21-39-30)17-23-10-4-2-5-11-23)25-15-16-34(19-25)31(36)37-20-24-12-6-3-7-13-24/h2-14,18,25H,15-17,19-21H2,1H3.
What are the key properties of benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 522.61 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(5-benzyl-1,3-dioxol-4-yl)-5-(6-methyl-2-pyridinyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174469471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).