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

C31H28N8O — CID 11272514

IUPAC3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C31H28N8O/c40-31-33-27-8-4-5-9-28(27)39(31)25-14-16-38(17-15-25)20-21-10-12-23(13-11-21)29-26(22-6-2-1-3-7-22)18-24(19-32-29)30-34-36-37-35-30/h1-13,18-19,25H,14-17,20H2,(H,33,40)(H,34,35,36,37)
InChIKeyINUGOQWCVGGZKS-UHFFFAOYSA-N
MW528.62 g/mol
LogP5.08
Rot. Bonds6

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

3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 11272514) has the molecular formula C31H28N8O and a molecular weight of 528.62 g/mol. Its IUPAC name is 3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID11272514
Molecular FormulaC31H28N8O
Molecular Weight528.62 g/mol
Exact Mass528.24
IUPAC Name3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C31H28N8O/c40-31-33-27-8-4-5-9-28(27)39(31)25-14-16-38(17-15-25)20-21-10-12-23(13-11-21)29-26(22-6-2-1-3-7-22)18-24(19-32-29)30-34-36-37-35-30/h1-13,18-19,25H,14-17,20H2,(H,33,40)(H,34,35,36,37)
InChIKeyINUGOQWCVGGZKS-UHFFFAOYSA-N
XLogP5.08
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-{[4-(2-oxo-2,3-Dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]methyl}phenyl)-5-phenylnicotinonitrile
CID 9957031
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-6-(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 10415819
6-fluoro-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11341558
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
2-methyl-1-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11180030
1-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11364261
2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11409661
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
3-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-1,1-diphenylurea
CID 44309903
1-{1-[4-(3-amino-5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
CID 9871171
3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11399527

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 11272514) is 3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is INUGOQWCVGGZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O/c40-31-33-27-8-4-5-9-28(27)39(31)25-14-16-38(17-15-25)20-21-10-12-23(13-11-21)29-26(22-6-2-1-3-7-22)18-24(19-32-29)30-34-36-37-35-30/h1-13,18-19,25H,14-17,20H2,(H,33,40)(H,34,35,36,37).
What are the key properties of 3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 528.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11272514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).