3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C34H29N9O — CID 10415819

IUPAC3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-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)36-29-20-25(14-15-27(29)35-32)33-38-40-41-39-33/h1-15,20,26H,16-19,21H2,(H,37,44)(H,38,39,40,41)
InChIKeyBYLSJFOFBQNZSU-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.62
Rot. Bonds6

About 3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10415819) has the molecular formula C34H29N9O and a molecular weight of 579.67 g/mol. Its IUPAC name is 3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10415819
Molecular FormulaC34H29N9O
Molecular Weight579.67 g/mol
Exact Mass579.25
IUPAC Name3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-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)36-29-20-25(14-15-27(29)35-32)33-38-40-41-39-33/h1-15,20,26H,16-19,21H2,(H,37,44)(H,38,39,40,41)
InChIKeyBYLSJFOFBQNZSU-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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Related Compounds

1-(1-{[4-(3-phenylquinoxalin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 9871034
1-[1-({4-[3-phenyl-7-(2H-1,2,3,4-tetrazol-5-yl)quinoxalin-2-yl]phenyl}methyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10312133
1-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 11272514
1-(1-{[4-(3-phenylquinolin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 21103107
1-[1-({4-[7-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl}methyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 21103119
1-[1-({4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl}methyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 21103111
1-(1-{[4-(2-phenylquinolin-3-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647020
2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[[4-[5-(1-methyl-1H-tetrazol-5-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]-4-piperidinyl]-
CID 44389260
1-(1-(4-(3-phenyl-6-(1H-tetrazol-1-yl)quinoxalin-2-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 45482459
1-(1-(4-(3-phenyl-7-(1H-tetrazol-1-yl)quinoxalin-2-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 45482460
1-(1-(4-(6-((1H-tetrazol-1-yl)methyl)-3-phenylquinoxalin-2-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 45482461
3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360345

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[3-phenyl-6-(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-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10415819) is 3-[1-[[4-[3-phenyl-6-(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-6-(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-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BYLSJFOFBQNZSU-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)36-29-20-25(14-15-27(29)35-32)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-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[3-phenyl-6-(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-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10415819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).