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

C30H29N5O2 — CID 10217663

IUPAC3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIInChI=1S/C30H29N5O2/c1-20-29(36)33-28(27(31-20)22-7-3-2-4-8-22)23-13-11-21(12-14-23)19-34-17-15-24(16-18-34)35-26-10-6-5-9-25(26)32-30(35)37/h2-14,24H,15-19H2,1H3,(H,32,37)(H,33,36)
InChIKeyJQURUANNPOVYFL-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.89
Rot. Bonds5

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

3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10217663) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10217663
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIInChI=1S/C30H29N5O2/c1-20-29(36)33-28(27(31-20)22-7-3-2-4-8-22)23-13-11-21(12-14-23)19-34-17-15-24(16-18-34)35-26-10-6-5-9-25(26)32-30(35)37/h2-14,24H,15-19H2,1H3,(H,32,37)(H,33,36)
InChIKeyJQURUANNPOVYFL-UHFFFAOYSA-N
XLogP4.89
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.89
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-methyl-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-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10217663) is 3-[1-[[4-(5-methyl-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-methyl-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-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O.
What is the InChIKey of 3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JQURUANNPOVYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-20-29(36)33-28(27(31-20)22-7-3-2-4-8-22)23-13-11-21(12-14-23)19-34-17-15-24(16-18-34)35-26-10-6-5-9-25(26)32-30(35)37/h2-14,24H,15-19H2,1H3,(H,32,37)(H,33,36).
What are the key properties of 3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 491.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10217663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).