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

C30H27N7O4 — CID 51360309

IUPAC3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2cc3ccccc3o2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C30H27N7O4/c38-30-31-22-6-2-3-7-23(22)36(30)20-11-13-35(14-12-20)28(27-17-19-5-1-4-8-24(19)41-27)29-32-33-34-37(29)21-9-10-25-26(18-21)40-16-15-39-25/h1-10,17-18,20,28H,11-16H2,(H,31,38)
InChIKeyIKRHAVUVWORJMO-UHFFFAOYSA-N
MW549.59 g/mol
LogP4.25
Rot. Bonds5

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

3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360309) has the molecular formula C30H27N7O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360309
Molecular FormulaC30H27N7O4
Molecular Weight549.59 g/mol
Exact Mass549.21
IUPAC Name3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2cc3ccccc3o2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C30H27N7O4/c38-30-31-22-6-2-3-7-23(22)36(30)20-11-13-35(14-12-20)28(27-17-19-5-1-4-8-24(19)41-27)29-32-33-34-37(29)21-9-10-25-26(18-21)40-16-15-39-25/h1-10,17-18,20,28H,11-16H2,(H,31,38)
InChIKeyIKRHAVUVWORJMO-UHFFFAOYSA-N
XLogP4.25
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360309) is 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2cc3ccccc3o2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is IKRHAVUVWORJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O4/c38-30-31-22-6-2-3-7-23(22)36(30)20-11-13-35(14-12-20)28(27-17-19-5-1-4-8-24(19)41-27)29-32-33-34-37(29)21-9-10-25-26(18-21)40-16-15-39-25/h1-10,17-18,20,28H,11-16H2,(H,31,38).
What are the key properties of 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 549.59 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-benzofuran-2-yl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).