3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C34H29N7O — CID 10289671

IUPAC3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H29N7O/c42-34-38-27-8-4-5-9-31(27)41(34)26-14-16-40(17-15-26)21-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-30-19-28-25(20-35-39-28)18-29(30)36-33/h1-13,18-20,26H,14-17,21H2,(H,35,39)(H,38,42)
InChIKeyUEJWBQCBMLOKJQ-UHFFFAOYSA-N
MW551.65 g/mol
LogP6.32
Rot. Bonds5

About 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10289671) has the molecular formula C34H29N7O and a molecular weight of 551.65 g/mol. Its IUPAC name is 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10289671
Molecular FormulaC34H29N7O
Molecular Weight551.65 g/mol
Exact Mass551.24
IUPAC Name3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H29N7O/c42-34-38-27-8-4-5-9-31(27)41(34)26-14-16-40(17-15-26)21-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-30-19-28-25(20-35-39-28)18-29(30)36-33/h1-13,18-20,26H,14-17,21H2,(H,35,39)(H,38,42)
InChIKeyUEJWBQCBMLOKJQ-UHFFFAOYSA-N
XLogP6.32
TPSA95.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10289671) is 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is UEJWBQCBMLOKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O/c42-34-38-27-8-4-5-9-31(27)41(34)26-14-16-40(17-15-26)21-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-30-19-28-25(20-35-39-28)18-29(30)36-33/h1-13,18-20,26H,14-17,21H2,(H,35,39)(H,38,42).
What are the key properties of 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 551.65 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10289671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).