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

C25H23ClN6O3 — CID 135532904

IUPAC4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCOc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl
InChIInChI=1S/C25H23ClN6O3/c1-14-9-16(32-8-7-27-13-32)11-19-23(14)31-24(30-19)22-18(5-6-28-25(22)34)29-12-20(33)15-3-4-21(35-2)17(26)10-15/h3-11,13,20,33H,12H2,1-2H3,(H,30,31)(H2,28,29,34)
InChIKeyZFWLXTPDKRBCNN-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.22
Rot. Bonds7

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

4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135532904) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135532904
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCOc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl
InChIInChI=1S/C25H23ClN6O3/c1-14-9-16(32-8-7-27-13-32)11-19-23(14)31-24(30-19)22-18(5-6-28-25(22)34)29-12-20(33)15-3-4-21(35-2)17(26)10-15/h3-11,13,20,33H,12H2,1-2H3,(H,30,31)(H2,28,29,34)
InChIKeyZFWLXTPDKRBCNN-UHFFFAOYSA-N
XLogP4.22
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135532904) is 4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is COc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl.
What is the InChIKey of 4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is ZFWLXTPDKRBCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-14-9-16(32-8-7-27-13-32)11-19-23(14)31-24(30-19)22-18(5-6-28-25(22)34)29-12-20(33)15-3-4-21(35-2)17(26)10-15/h3-11,13,20,33H,12H2,1-2H3,(H,30,31)(H2,28,29,34).
What are the key properties of 4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 490.95 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135532904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).