3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C34H29N9O — CID 10312133

IUPAC3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H29N9O/c44-34-37-28-8-4-5-9-30(28)43(34)26-16-18-42(19-17-26)21-22-10-12-24(13-11-22)32-31(23-6-2-1-3-7-23)35-27-15-14-25(20-29(27)36-32)33-38-40-41-39-33/h1-15,20,26H,16-19,21H2,(H,37,44)(H,38,39,40,41)
InChIKeyCCGCNRFJWOIIDQ-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.62
Rot. Bonds6

About 3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10312133) has the molecular formula C34H29N9O and a molecular weight of 579.67 g/mol. Its IUPAC name is 3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10312133
Molecular FormulaC34H29N9O
Molecular Weight579.67 g/mol
Exact Mass579.25
IUPAC Name3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4nc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H29N9O/c44-34-37-28-8-4-5-9-30(28)43(34)26-16-18-42(19-17-26)21-22-10-12-24(13-11-22)32-31(23-6-2-1-3-7-23)35-27-15-14-25(20-29(27)36-32)33-38-40-41-39-33/h1-15,20,26H,16-19,21H2,(H,37,44)(H,38,39,40,41)
InChIKeyCCGCNRFJWOIIDQ-UHFFFAOYSA-N
XLogP5.62
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10312133) is 3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4nc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CCGCNRFJWOIIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N9O/c44-34-37-28-8-4-5-9-30(28)43(34)26-16-18-42(19-17-26)21-22-10-12-24(13-11-22)32-31(23-6-2-1-3-7-23)35-27-15-14-25(20-29(27)36-32)33-38-40-41-39-33/h1-15,20,26H,16-19,21H2,(H,37,44)(H,38,39,40,41).
What are the key properties of 3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 579.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[3-phenyl-7-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10312133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).