3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C30H29N7O2 — CID 51360321

IUPAC3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cc2ccccc2o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C30H29N7O2/c1-19-8-7-9-20(2)27(19)37-29(32-33-34-37)28(26-18-21-10-3-6-13-25(21)39-26)35-16-14-22(15-17-35)36-24-12-5-4-11-23(24)31-30(36)38/h3-13,18,22,28H,14-17H2,1-2H3,(H,31,38)
InChIKeyNALIWBWPQDZKNG-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.09
Rot. Bonds5

About 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360321) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360321
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cc2ccccc2o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C30H29N7O2/c1-19-8-7-9-20(2)27(19)37-29(32-33-34-37)28(26-18-21-10-3-6-13-25(21)39-26)35-16-14-22(15-17-35)36-24-12-5-4-11-23(24)31-30(36)38/h3-13,18,22,28H,14-17H2,1-2H3,(H,31,38)
InChIKeyNALIWBWPQDZKNG-UHFFFAOYSA-N
XLogP5.09
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360321) is 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1cccc(C)c1-n1nnnc1C(c1cc2ccccc2o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is NALIWBWPQDZKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-19-8-7-9-20(2)27(19)37-29(32-33-34-37)28(26-18-21-10-3-6-13-25(21)39-26)35-16-14-22(15-17-35)36-24-12-5-4-11-23(24)31-30(36)38/h3-13,18,22,28H,14-17H2,1-2H3,(H,31,38).
What are the key properties of 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 519.61 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).