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

C34H31N5O — CID 10128616

IUPAC3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C34H31N5O/c1-23-11-16-28-30(21-23)36-32(25-7-3-2-4-8-25)33(35-28)26-14-12-24(13-15-26)22-38-19-17-27(18-20-38)39-31-10-6-5-9-29(31)37-34(39)40/h2-16,21,27H,17-20,22H2,1H3,(H,37,40)
InChIKeyIUNXXEDCSLVUNX-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.75
Rot. Bonds5

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

3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10128616) has the molecular formula C34H31N5O and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10128616
Molecular FormulaC34H31N5O
Molecular Weight525.66 g/mol
Exact Mass525.25
IUPAC Name3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C34H31N5O/c1-23-11-16-28-30(21-23)36-32(25-7-3-2-4-8-25)33(35-28)26-14-12-24(13-15-26)22-38-19-17-27(18-20-38)39-31-10-6-5-9-29(31)37-34(39)40/h2-16,21,27H,17-20,22H2,1H3,(H,37,40)
InChIKeyIUNXXEDCSLVUNX-UHFFFAOYSA-N
XLogP6.75
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10128616) is 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is IUNXXEDCSLVUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O/c1-23-11-16-28-30(21-23)36-32(25-7-3-2-4-8-25)33(35-28)26-14-12-24(13-15-26)22-38-19-17-27(18-20-38)39-31-10-6-5-9-29(31)37-34(39)40/h2-16,21,27H,17-20,22H2,1H3,(H,37,40).
What are the key properties of 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 525.66 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10128616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).