3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H29N7O2 — CID 51360347

IUPAC3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C28H29N7O2/c1-37-23-13-11-21(12-14-23)26(27-30-31-32-34(27)19-20-7-3-2-4-8-20)33-17-15-22(16-18-33)35-25-10-6-5-9-24(25)29-28(35)36/h2-14,22,26H,15-19H2,1H3,(H,29,36)
InChIKeyATUVMDJXURYCAD-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.80
Rot. Bonds7

About 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360347) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360347
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C28H29N7O2/c1-37-23-13-11-21(12-14-23)26(27-30-31-32-34(27)19-20-7-3-2-4-8-20)33-17-15-22(16-18-33)35-25-10-6-5-9-24(25)29-28(35)36/h2-14,22,26H,15-19H2,1H3,(H,29,36)
InChIKeyATUVMDJXURYCAD-UHFFFAOYSA-N
XLogP3.80
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360347) is 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ATUVMDJXURYCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-37-23-13-11-21(12-14-23)26(27-30-31-32-34(27)19-20-7-3-2-4-8-20)33-17-15-22(16-18-33)35-25-10-6-5-9-24(25)29-28(35)36/h2-14,22,26H,15-19H2,1H3,(H,29,36).
What are the key properties of 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 495.59 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).