N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide

C31H24N4O4 — CID 10186138

IUPACN-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide
SMILESCc1cccc(-c2[nH]c(CNC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C31H24N4O4/c1-19-6-5-9-24(33-19)29-28(23-14-15-25-26(16-23)39-18-38-25)34-27(35-29)17-32-31(37)22-12-10-21(11-13-22)30(36)20-7-3-2-4-8-20/h2-16H,17-18H2,1H3,(H,32,37)(H,34,35)
InChIKeyXIIFYTATJBRNAJ-UHFFFAOYSA-N
MW516.56 g/mol
LogP5.34
Rot. Bonds7

About N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide

N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide (PubChem CID 10186138) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide
PubChem CID10186138
Molecular FormulaC31H24N4O4
Molecular Weight516.56 g/mol
Exact Mass516.18
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide
SMILESCc1cccc(-c2[nH]c(CNC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C31H24N4O4/c1-19-6-5-9-24(33-19)29-28(23-14-15-25-26(16-23)39-18-38-25)34-27(35-29)17-32-31(37)22-12-10-21(11-13-22)30(36)20-7-3-2-4-8-20/h2-16H,17-18H2,1H3,(H,32,37)(H,34,35)
InChIKeyXIIFYTATJBRNAJ-UHFFFAOYSA-N
XLogP5.34
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]thiophene-2-carboxamide
CID 10158985
2-[4-(1,3-benzodioxol-5-yl)-2-butyl-1H-imidazol-5-yl]-6-methylpyridine
CID 142081726
2-[4-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylpyridine
CID 44546379
4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide
CID 69010283
4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 91139818
benzyl N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]cyclohexyl]carbamate
CID 11627625
N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide
CID 10456129
2-[4-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl]-1H-imidazol-5-yl]-6-methylpyridine;2-[4-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylpyridine
CID 159425847
[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone
CID 10028961
3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 142779159
4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 87652772
2-[4-(1,3-benzodioxol-5-yl)-2-tert-butyl-3H-pyrrol-5-yl]-6-methylpyridine;1-[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]phenyl]ethanone;methane
CID 158067074

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide (CID 10186138) is N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide is Cc1cccc(-c2[nH]c(CNC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide?
The InChIKey is XIIFYTATJBRNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4/c1-19-6-5-9-24(33-19)29-28(23-14-15-25-26(16-23)39-18-38-25)34-27(35-29)17-32-31(37)22-12-10-21(11-13-22)30(36)20-7-3-2-4-8-20/h2-16H,17-18H2,1H3,(H,32,37)(H,34,35).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide?
N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide has a molecular weight of 516.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide is sourced from PubChem (CID 10186138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).