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

C40H33N5O2 — CID 21103116

IUPAC3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1ccccc1)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C40H33N5O2/c46-39(30-11-5-2-6-12-30)31-19-20-33-35(25-31)42-37(28-9-3-1-4-10-28)38(41-33)29-17-15-27(16-18-29)26-44-23-21-32(22-24-44)45-36-14-8-7-13-34(36)43-40(45)47/h1-20,25,32H,21-24,26H2,(H,43,47)
InChIKeyJXJAKPAAOBSBSS-UHFFFAOYSA-N
MW615.74 g/mol
LogP7.67
Rot. Bonds7

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

3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 21103116) has the molecular formula C40H33N5O2 and a molecular weight of 615.74 g/mol. Its IUPAC name is 3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID21103116
Molecular FormulaC40H33N5O2
Molecular Weight615.74 g/mol
Exact Mass615.26
IUPAC Name3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1ccccc1)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C40H33N5O2/c46-39(30-11-5-2-6-12-30)31-19-20-33-35(25-31)42-37(28-9-3-1-4-10-28)38(41-33)29-17-15-27(16-18-29)26-44-23-21-32(22-24-44)45-36-14-8-7-13-34(36)43-40(45)47/h1-20,25,32H,21-24,26H2,(H,43,47)
InChIKeyJXJAKPAAOBSBSS-UHFFFAOYSA-N
XLogP7.67
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 21103116) is 3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1ccccc1)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JXJAKPAAOBSBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N5O2/c46-39(30-11-5-2-6-12-30)31-19-20-33-35(25-31)42-37(28-9-3-1-4-10-28)38(41-33)29-17-15-27(16-18-29)26-44-23-21-32(22-24-44)45-36-14-8-7-13-34(36)43-40(45)47/h1-20,25,32H,21-24,26H2,(H,43,47).
What are the key properties of 3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 615.74 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(6-benzoyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21103116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).