3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C36H33N5O2 — CID 23647017

IUPAC3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C36H33N5O2/c42-35-31(23-25-9-3-1-4-10-25)37-33(27-11-5-2-6-12-27)34(39-35)28-17-15-26(16-18-28)24-40-21-19-29(20-22-40)41-32-14-8-7-13-30(32)38-36(41)43/h1-18,29H,19-24H2,(H,38,43)(H,39,42)
InChIKeyQLBBPXPJCASIMV-UHFFFAOYSA-N
MW567.69 g/mol
LogP6.17
Rot. Bonds7

About 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 23647017) has the molecular formula C36H33N5O2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID23647017
Molecular FormulaC36H33N5O2
Molecular Weight567.69 g/mol
Exact Mass567.26
IUPAC Name3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C36H33N5O2/c42-35-31(23-25-9-3-1-4-10-25)37-33(27-11-5-2-6-12-27)34(39-35)28-17-15-26(16-18-28)24-40-21-19-29(20-22-40)41-32-14-8-7-13-30(32)38-36(41)43/h1-18,29H,19-24H2,(H,38,43)(H,39,42)
InChIKeyQLBBPXPJCASIMV-UHFFFAOYSA-N
XLogP6.17
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 23647017) is 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1ccccc1.
What is the InChIKey of 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QLBBPXPJCASIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O2/c42-35-31(23-25-9-3-1-4-10-25)37-33(27-11-5-2-6-12-27)34(39-35)28-17-15-26(16-18-28)24-40-21-19-29(20-22-40)41-32-14-8-7-13-30(32)38-36(41)43/h1-18,29H,19-24H2,(H,38,43)(H,39,42).
What are the key properties of 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 567.69 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(5-benzyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 23647017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).