2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one

C27H24N4O4 — CID 134716948

IUPAC2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
SMILESCOc1ccc(-c2nc(-c3cc(C)n(-c4cccnc4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1
InChIInChI=1S/C27H24N4O4/c1-15-12-21(17(3)31(15)19-6-5-11-28-14-19)27-29-23(18-7-9-20(34-4)10-8-18)24(30-27)26-25(33)22(32)13-16(2)35-26/h5-14,33H,1-4H3,(H,29,30)
InChIKeyORGZNHWGUGKGSC-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.19
Rot. Bonds5

About 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one

2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 134716948) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
PubChem CID134716948
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
SMILESCOc1ccc(-c2nc(-c3cc(C)n(-c4cccnc4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1
InChIInChI=1S/C27H24N4O4/c1-15-12-21(17(3)31(15)19-6-5-11-28-14-19)27-29-23(18-7-9-20(34-4)10-8-18)24(30-27)26-25(33)22(32)13-16(2)35-26/h5-14,33H,1-4H3,(H,29,30)
InChIKeyORGZNHWGUGKGSC-UHFFFAOYSA-N
XLogP5.19
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid
CID 135638731
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925407
3-hydroxy-6-(methoxymethyl)-2-(4-phenyl-2-pyridin-3-yl-1H-imidazol-5-yl)pyran-4-one
CID 146048839
2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid
CID 154925376
2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925332
3-hydroxy-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-6-methylpyran-4-one
CID 146026429
2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925386
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925357
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 154925303
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid
CID 154925480
methyl 2-[3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]indol-1-yl]acetate
CID 154925443
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-4-carboxylic acid
CID 154925328

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one (CID 134716948) is 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one is COc1ccc(-c2nc(-c3cc(C)n(-c4cccnc4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is ORGZNHWGUGKGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-15-12-21(17(3)31(15)19-6-5-11-28-14-19)27-29-23(18-7-9-20(34-4)10-8-18)24(30-27)26-25(33)22(32)13-16(2)35-26/h5-14,33H,1-4H3,(H,29,30).
What are the key properties of 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 468.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 134716948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).