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

C35H31N9O — CID 45482461

IUPAC3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(Cn5cnnn5)cc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H31N9O/c45-35-39-30-8-4-5-9-32(30)44(35)28-16-18-42(19-17-28)21-24-10-13-27(14-11-24)34-33(26-6-2-1-3-7-26)38-31-20-25(12-15-29(31)37-34)22-43-23-36-40-41-43/h1-15,20,23,28H,16-19,21-22H2,(H,39,45)
InChIKeyXGKYQSYCRAKAPI-UHFFFAOYSA-N
MW593.70 g/mol
LogP5.48
Rot. Bonds7

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

3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 45482461) has the molecular formula C35H31N9O and a molecular weight of 593.70 g/mol. Its IUPAC name is 3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID45482461
Molecular FormulaC35H31N9O
Molecular Weight593.70 g/mol
Exact Mass593.27
IUPAC Name3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(Cn5cnnn5)cc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H31N9O/c45-35-39-30-8-4-5-9-32(30)44(35)28-16-18-42(19-17-28)21-24-10-13-27(14-11-24)34-33(26-6-2-1-3-7-26)38-31-20-25(12-15-29(31)37-34)22-43-23-36-40-41-43/h1-15,20,23,28H,16-19,21-22H2,(H,39,45)
InChIKeyXGKYQSYCRAKAPI-UHFFFAOYSA-N
XLogP5.48
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.48
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-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 45482461) is 3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(Cn5cnnn5)cc4nc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is XGKYQSYCRAKAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N9O/c45-35-39-30-8-4-5-9-32(30)44(35)28-16-18-42(19-17-28)21-24-10-13-27(14-11-24)34-33(26-6-2-1-3-7-26)38-31-20-25(12-15-29(31)37-34)22-43-23-36-40-41-43/h1-15,20,23,28H,16-19,21-22H2,(H,39,45).
What are the key properties of 3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[3-phenyl-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 593.70 g/mol, XLogP of 5.48, 7 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-6-(tetrazol-1-ylmethyl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 45482461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).