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

C29H27N7O3 — CID 51360330

IUPAC3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(c2cc3ccccc3o2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C29H27N7O3/c1-38-22-12-10-21(11-13-22)36-28(31-32-33-36)27(26-18-19-6-2-5-9-25(19)39-26)34-16-14-20(15-17-34)35-24-8-4-3-7-23(24)30-29(35)37/h2-13,18,20,27H,14-17H2,1H3,(H,30,37)
InChIKeyWQVGBYADNVGPLO-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.49
Rot. Bonds6

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

3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360330) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360330
Molecular FormulaC29H27N7O3
Molecular Weight521.58 g/mol
Exact Mass521.22
IUPAC Name3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(c2cc3ccccc3o2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C29H27N7O3/c1-38-22-12-10-21(11-13-22)36-28(31-32-33-36)27(26-18-19-6-2-5-9-25(19)39-26)34-16-14-20(15-17-34)35-24-8-4-3-7-23(24)30-29(35)37/h2-13,18,20,27H,14-17H2,1H3,(H,30,37)
InChIKeyWQVGBYADNVGPLO-UHFFFAOYSA-N
XLogP4.49
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360330) is 3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(-n2nnnc2C(c2cc3ccccc3o2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is WQVGBYADNVGPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-38-22-12-10-21(11-13-22)36-28(31-32-33-36)27(26-18-19-6-2-5-9-25(19)39-26)34-16-14-20(15-17-34)35-24-8-4-3-7-23(24)30-29(35)37/h2-13,18,20,27H,14-17H2,1H3,(H,30,37).
What are the key properties of 3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 521.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-benzofuran-2-yl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).