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

C26H26N6O2 — CID 135553382

IUPAC4-[(1-hydroxy-4-phenylbutan-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)CCc4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C26H26N6O2/c1-17-13-20(32-12-11-27-16-32)14-22-24(17)31-25(30-22)23-21(9-10-28-26(23)34)29-19(15-33)8-7-18-5-3-2-4-6-18/h2-6,9-14,16,19,33H,7-8,15H2,1H3,(H,30,31)(H2,28,29,34)
InChIKeyKYERNVUPEXWOLO-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.82
Rot. Bonds8

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

4-[(1-hydroxy-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553382) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(1-hydroxy-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135553382
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name4-[(1-hydroxy-4-phenylbutan-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)CCc4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C26H26N6O2/c1-17-13-20(32-12-11-27-16-32)14-22-24(17)31-25(30-22)23-21(9-10-28-26(23)34)29-19(15-33)8-7-18-5-3-2-4-6-18/h2-6,9-14,16,19,33H,7-8,15H2,1H3,(H,30,31)(H2,28,29,34)
InChIKeyKYERNVUPEXWOLO-UHFFFAOYSA-N
XLogP3.82
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4-phenylbutan-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-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553382) is 4-[(1-hydroxy-4-phenylbutan-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-4-phenylbutan-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-4-phenylbutan-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)CCc4ccccc4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[(1-hydroxy-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is KYERNVUPEXWOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-17-13-20(32-12-11-27-16-32)14-22-24(17)31-25(30-22)23-21(9-10-28-26(23)34)29-19(15-33)8-7-18-5-3-2-4-6-18/h2-6,9-14,16,19,33H,7-8,15H2,1H3,(H,30,31)(H2,28,29,34).
What are the key properties of 4-[(1-hydroxy-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[(1-hydroxy-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 454.53 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).