4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C25H24N6O3 — CID 135553372

IUPAC4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC(CO)Cc4ccc(O)cc4)cc[nH]c3=O)nc12
InChIInChI=1S/C25H24N6O3/c1-15-10-18(31-9-8-26-14-31)12-21-23(15)30-24(29-21)22-20(6-7-27-25(22)34)28-17(13-32)11-16-2-4-19(33)5-3-16/h2-10,12,14,17,32-33H,11,13H2,1H3,(H,29,30)(H2,27,28,34)
InChIKeyBIQQOHFSZLRCHX-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.13
Rot. Bonds7

About 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553372) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135553372
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC(CO)Cc4ccc(O)cc4)cc[nH]c3=O)nc12
InChIInChI=1S/C25H24N6O3/c1-15-10-18(31-9-8-26-14-31)12-21-23(15)30-24(29-21)22-20(6-7-27-25(22)34)28-17(13-32)11-16-2-4-19(33)5-3-16/h2-10,12,14,17,32-33H,11,13H2,1H3,(H,29,30)(H2,27,28,34)
InChIKeyBIQQOHFSZLRCHX-UHFFFAOYSA-N
XLogP3.13
TPSA131.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553372) is 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC(CO)Cc4ccc(O)cc4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is BIQQOHFSZLRCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-15-10-18(31-9-8-26-14-31)12-21-23(15)30-24(29-21)22-20(6-7-27-25(22)34)28-17(13-32)11-16-2-4-19(33)5-3-16/h2-10,12,14,17,32-33H,11,13H2,1H3,(H,29,30)(H2,27,28,34).
What are the key properties of 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 456.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).