3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H27N7O3 — CID 51360320

IUPAC3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C28H27N7O3/c36-28-29-22-8-4-5-9-23(22)34(28)20-12-14-33(15-13-20)26(19-6-2-1-3-7-19)27-30-31-32-35(27)21-10-11-24-25(18-21)38-17-16-37-24/h1-11,18,20,26H,12-17H2,(H,29,36)
InChIKeySDYSUGXLRUGDKW-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.50
Rot. Bonds5

About 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360320) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360320
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C28H27N7O3/c36-28-29-22-8-4-5-9-23(22)34(28)20-12-14-33(15-13-20)26(19-6-2-1-3-7-19)27-30-31-32-35(27)21-10-11-24-25(18-21)38-17-16-37-24/h1-11,18,20,26H,12-17H2,(H,29,36)
InChIKeySDYSUGXLRUGDKW-UHFFFAOYSA-N
XLogP3.50
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360320) is 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is SDYSUGXLRUGDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c36-28-29-22-8-4-5-9-23(22)34(28)20-12-14-33(15-13-20)26(19-6-2-1-3-7-19)27-30-31-32-35(27)21-10-11-24-25(18-21)38-17-16-37-24/h1-11,18,20,26H,12-17H2,(H,29,36).
What are the key properties of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 509.57 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).