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

C45H43N5O5 — CID 158067074

IUPAC2-[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
SMILESC.CC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1.Cc1cccc(C2=C(c3ccc4c(c3)OCO4)CC(C(C)(C)C)=N2)n1
InChIInChI=1S/C23H17N3O3.C21H22N2O2.CH4/c1-14(27)15-5-7-16(8-6-15)23-25-21(22(26-23)18-4-2-3-11-24-18)17-9-10-19-20(12-17)29-13-28-19;1-13-6-5-7-16(22-13)20-15(11-19(23-20)21(2,3)4)14-8-9-17-18(10-14)25-12-24-17;/h2-12H,13H2,1H3,(H,25,26);5-10H,11-12H2,1-4H3;1H4
InChIKeyFLIYNNRGSFSTCH-UHFFFAOYSA-N
MW733.87 g/mol
LogP10.25
Rot. Bonds6

About 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

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 (PubChem CID 158067074) has the molecular formula C45H43N5O5 and a molecular weight of 733.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158067074
Molecular FormulaC45H43N5O5
Molecular Weight733.87 g/mol
Exact Mass733.33
IUPAC Name2-[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
SMILESC.CC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1.Cc1cccc(C2=C(c3ccc4c(c3)OCO4)CC(C(C)(C)C)=N2)n1
InChIInChI=1S/C23H17N3O3.C21H22N2O2.CH4/c1-14(27)15-5-7-16(8-6-15)23-25-21(22(26-23)18-4-2-3-11-24-18)17-9-10-19-20(12-17)29-13-28-19;1-13-6-5-7-16(22-13)20-15(11-19(23-20)21(2,3)4)14-8-9-17-18(10-14)25-12-24-17;/h2-12H,13H2,1H3,(H,25,26);5-10H,11-12H2,1-4H3;1H4
InChIKeyFLIYNNRGSFSTCH-UHFFFAOYSA-N
XLogP10.25
TPSA120.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.87
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide
CID 10186138
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
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
[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone
CID 10028961
2-[4-(1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine;1-[4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]phenyl]ethanone;N,N-dimethyl-3-[4-[2-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyridin-3-yl]quinolin-7-yl]oxypropan-1-amine;3-(4-fluorophenyl)-2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole;2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;4-(5-pyridin-2-yl-2H-pyrrol-4-yl)quinoline
CID 158240407
3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 142779159
2-[4-(1,3-benzodioxol-5-yl)-2-butyl-1H-imidazol-5-yl]-6-methylpyridine
CID 142081726
N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]thiophene-2-carboxamide
CID 10158985
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
2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-2-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 118251196
4-(1,3-benzodioxol-5-yl)-2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazole
CID 68885515
4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-pyrazol-3-amine
CID 62824445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1.Cc1cccc(C2=C(c3ccc4c(c3)OCO4)CC(C(C)(C)C)=N2)n1.
What is the InChIKey of 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?
The InChIKey is FLIYNNRGSFSTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3.C21H22N2O2.CH4/c1-14(27)15-5-7-16(8-6-15)23-25-21(22(26-23)18-4-2-3-11-24-18)17-9-10-19-20(12-17)29-13-28-19;1-13-6-5-7-16(22-13)20-15(11-19(23-20)21(2,3)4)14-8-9-17-18(10-14)25-12-24-17;/h2-12H,13H2,1H3,(H,25,26);5-10H,11-12H2,1-4H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 733.87 g/mol, XLogP of 10.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158067074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).