3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C30H33N7O3 — CID 51360322

IUPAC3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C30H33N7O3/c1-19-9-7-10-20(2)26(19)37-29(32-33-34-37)27(22-11-8-14-25(39-3)28(22)40-4)35-17-15-21(16-18-35)36-24-13-6-5-12-23(24)31-30(36)38/h5-14,21,27H,15-18H2,1-4H3,(H,31,38)
InChIKeyRSKCWCXYRURJPB-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.37
Rot. Bonds7

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

3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360322) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360322
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC Name3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C30H33N7O3/c1-19-9-7-10-20(2)26(19)37-29(32-33-34-37)27(22-11-8-14-25(39-3)28(22)40-4)35-17-15-21(16-18-35)36-24-13-6-5-12-23(24)31-30(36)38/h5-14,21,27H,15-18H2,1-4H3,(H,31,38)
InChIKeyRSKCWCXYRURJPB-UHFFFAOYSA-N
XLogP4.37
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360322) is 3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC.
What is the InChIKey of 3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is RSKCWCXYRURJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-19-9-7-10-20(2)26(19)37-29(32-33-34-37)27(22-11-8-14-25(39-3)28(22)40-4)35-17-15-21(16-18-35)36-24-13-6-5-12-23(24)31-30(36)38/h5-14,21,27H,15-18H2,1-4H3,(H,31,38).
What are the key properties of 3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 539.64 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).