3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C34H29N9O — CID 45482460

IUPAC3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H29N9O/c44-34-38-29-8-4-5-9-31(29)43(34)26-16-18-41(19-17-26)21-23-10-12-25(13-11-23)33-32(24-6-2-1-3-7-24)36-28-15-14-27(20-30(28)37-33)42-22-35-39-40-42/h1-15,20,22,26H,16-19,21H2,(H,38,44)
InChIKeyVSPHDEQLMZMMEJ-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.42
Rot. Bonds6

About 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 45482460) has the molecular formula C34H29N9O and a molecular weight of 579.67 g/mol. Its IUPAC name is 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID45482460
Molecular FormulaC34H29N9O
Molecular Weight579.67 g/mol
Exact Mass579.25
IUPAC Name3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H29N9O/c44-34-38-29-8-4-5-9-31(29)43(34)26-16-18-41(19-17-26)21-23-10-12-25(13-11-23)33-32(24-6-2-1-3-7-24)36-28-15-14-27(20-30(28)37-33)42-22-35-39-40-42/h1-15,20,22,26H,16-19,21H2,(H,38,44)
InChIKeyVSPHDEQLMZMMEJ-UHFFFAOYSA-N
XLogP5.42
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 45482460) is 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is VSPHDEQLMZMMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N9O/c44-34-38-29-8-4-5-9-31(29)43(34)26-16-18-41(19-17-26)21-23-10-12-25(13-11-23)33-32(24-6-2-1-3-7-24)36-28-15-14-27(20-30(28)37-33)42-22-35-39-40-42/h1-15,20,22,26H,16-19,21H2,(H,38,44).
What are the key properties of 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 579.67 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[3-phenyl-7-(tetrazol-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 45482460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).