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

C29H27N5O2 — CID 10174144

IUPAC3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1cnc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]1
InChIInChI=1S/C29H27N5O2/c35-26-18-30-27(21-6-2-1-3-7-21)28(32-26)22-12-10-20(11-13-22)19-33-16-14-23(15-17-33)34-25-9-5-4-8-24(25)31-29(34)36/h1-13,18,23H,14-17,19H2,(H,31,36)(H,32,35)
InChIKeyYARSMPWWCPECQM-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.58
Rot. Bonds5

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

3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10174144) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10174144
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1cnc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]1
InChIInChI=1S/C29H27N5O2/c35-26-18-30-27(21-6-2-1-3-7-21)28(32-26)22-12-10-20(11-13-22)19-33-16-14-23(15-17-33)34-25-9-5-4-8-24(25)31-29(34)36/h1-13,18,23H,14-17,19H2,(H,31,36)(H,32,35)
InChIKeyYARSMPWWCPECQM-UHFFFAOYSA-N
XLogP4.58
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10174144) is 3-[1-[[4-(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-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1cnc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]1.
What is the InChIKey of 3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is YARSMPWWCPECQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c35-26-18-30-27(21-6-2-1-3-7-21)28(32-26)22-12-10-20(11-13-22)19-33-16-14-23(15-17-33)34-25-9-5-4-8-24(25)31-29(34)36/h1-13,18,23H,14-17,19H2,(H,31,36)(H,32,35).
What are the key properties of 3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 477.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10174144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).