3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C32H30N8O — CID 11227585

IUPAC3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1cc(-c2nnc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)n2)cn1
InChIInChI=1S/C32H30N8O/c1-38-21-25(19-33-38)31-35-29(30(36-37-31)23-7-3-2-4-8-23)24-13-11-22(12-14-24)20-39-17-15-26(16-18-39)40-28-10-6-5-9-27(28)34-32(40)41/h2-14,19,21,26H,15-18,20H2,1H3,(H,34,41)
InChIKeyOQQAGOQBOZDYHG-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.09
Rot. Bonds6

About 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 11227585) has the molecular formula C32H30N8O and a molecular weight of 542.65 g/mol. Its IUPAC name is 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID11227585
Molecular FormulaC32H30N8O
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC Name3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1cc(-c2nnc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)n2)cn1
InChIInChI=1S/C32H30N8O/c1-38-21-25(19-33-38)31-35-29(30(36-37-31)23-7-3-2-4-8-23)24-13-11-22(12-14-24)20-39-17-15-26(16-18-39)40-28-10-6-5-9-27(28)34-32(40)41/h2-14,19,21,26H,15-18,20H2,1H3,(H,34,41)
InChIKeyOQQAGOQBOZDYHG-UHFFFAOYSA-N
XLogP5.09
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 11227585) is 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cn1cc(-c2nnc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)n2)cn1.
What is the InChIKey of 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is OQQAGOQBOZDYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O/c1-38-21-25(19-33-38)31-35-29(30(36-37-31)23-7-3-2-4-8-23)24-13-11-22(12-14-24)20-39-17-15-26(16-18-39)40-28-10-6-5-9-27(28)34-32(40)41/h2-14,19,21,26H,15-18,20H2,1H3,(H,34,41).
What are the key properties of 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 542.65 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11227585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).