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

C25H24N6O3 — CID 135681721

IUPAC4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCOc1cccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1
InChIInChI=1S/C25H24N6O3/c1-15-10-17(31-9-8-26-14-31)12-20-23(15)30-24(29-20)22-19(6-7-27-25(22)33)28-13-21(32)16-4-3-5-18(11-16)34-2/h3-12,14,21,32H,13H2,1-2H3,(H,29,30)(H2,27,28,33)
InChIKeyPQCIBFPSJBDHRR-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.57
Rot. Bonds7

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

4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135681721) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135681721
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCOc1cccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1
InChIInChI=1S/C25H24N6O3/c1-15-10-17(31-9-8-26-14-31)12-20-23(15)30-24(29-20)22-19(6-7-27-25(22)33)28-13-21(32)16-4-3-5-18(11-16)34-2/h3-12,14,21,32H,13H2,1-2H3,(H,29,30)(H2,27,28,33)
InChIKeyPQCIBFPSJBDHRR-UHFFFAOYSA-N
XLogP3.57
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135681721) is 4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is COc1cccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1.
What is the InChIKey of 4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is PQCIBFPSJBDHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-15-10-17(31-9-8-26-14-31)12-20-23(15)30-24(29-20)22-19(6-7-27-25(22)33)28-13-21(32)16-4-3-5-18(11-16)34-2/h3-12,14,21,32H,13H2,1-2H3,(H,29,30)(H2,27,28,33).
What are the key properties of 4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]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 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135681721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).