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

C30H31N7O3 — CID 51360311

IUPAC3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(CCc2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C30H31N7O3/c38-30-31-24-8-4-5-9-25(24)36(30)22-14-16-35(17-15-22)26(12-10-21-6-2-1-3-7-21)29-32-33-34-37(29)23-11-13-27-28(20-23)40-19-18-39-27/h1-9,11,13,20,22,26H,10,12,14-19H2,(H,31,38)
InChIKeyZEYXPAMFFONSNY-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.09
Rot. Bonds7

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

3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360311) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360311
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(CCc2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C30H31N7O3/c38-30-31-24-8-4-5-9-25(24)36(30)22-14-16-35(17-15-22)26(12-10-21-6-2-1-3-7-21)29-32-33-34-37(29)23-11-13-27-28(20-23)40-19-18-39-27/h1-9,11,13,20,22,26H,10,12,14-19H2,(H,31,38)
InChIKeyZEYXPAMFFONSNY-UHFFFAOYSA-N
XLogP4.09
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360311) is 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(CCc2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ZEYXPAMFFONSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c38-30-31-24-8-4-5-9-25(24)36(30)22-14-16-35(17-15-22)26(12-10-21-6-2-1-3-7-21)29-32-33-34-37(29)23-11-13-27-28(20-23)40-19-18-39-27/h1-9,11,13,20,22,26H,10,12,14-19H2,(H,31,38).
What are the key properties of 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 537.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).