3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C37H31N5O — CID 10128937

IUPAC3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5ccccc5cc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C37H31N5O/c43-37-40-31-12-6-7-13-34(31)42(37)30-18-20-41(21-19-30)24-25-14-16-27(17-15-25)36-35(26-8-2-1-3-9-26)38-32-22-28-10-4-5-11-29(28)23-33(32)39-36/h1-17,22-23,30H,18-21,24H2,(H,40,43)
InChIKeyZRDAZKPPKARMGV-UHFFFAOYSA-N
MW561.69 g/mol
LogP7.60
Rot. Bonds5

About 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10128937) has the molecular formula C37H31N5O and a molecular weight of 561.69 g/mol. Its IUPAC name is 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10128937
Molecular FormulaC37H31N5O
Molecular Weight561.69 g/mol
Exact Mass561.25
IUPAC Name3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5ccccc5cc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C37H31N5O/c43-37-40-31-12-6-7-13-34(31)42(37)30-18-20-41(21-19-30)24-25-14-16-27(17-15-25)36-35(26-8-2-1-3-9-26)38-32-22-28-10-4-5-11-29(28)23-33(32)39-36/h1-17,22-23,30H,18-21,24H2,(H,40,43)
InChIKeyZRDAZKPPKARMGV-UHFFFAOYSA-N
XLogP7.60
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10128937) is 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5ccccc5cc4nc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ZRDAZKPPKARMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O/c43-37-40-31-12-6-7-13-34(31)42(37)30-18-20-41(21-19-30)24-25-14-16-27(17-15-25)36-35(26-8-2-1-3-9-26)38-32-22-28-10-4-5-11-29(28)23-33(32)39-36/h1-17,22-23,30H,18-21,24H2,(H,40,43).
What are the key properties of 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 561.69 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(2-phenylbenzo[g]quinoxalin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10128937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).