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

C28H35N7O3 — CID 51360355

IUPAC3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2C2CCCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C28H35N7O3/c1-37-24-14-8-11-21(26(24)38-2)25(27-30-31-32-35(27)20-9-4-3-5-10-20)33-17-15-19(16-18-33)34-23-13-7-6-12-22(23)29-28(34)36/h6-8,11-14,19-20,25H,3-5,9-10,15-18H2,1-2H3,(H,29,36)
InChIKeyCPYZPIRENFGOIW-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.26
Rot. Bonds7

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

3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360355) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360355
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2C2CCCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C28H35N7O3/c1-37-24-14-8-11-21(26(24)38-2)25(27-30-31-32-35(27)20-9-4-3-5-10-20)33-17-15-19(16-18-33)34-23-13-7-6-12-22(23)29-28(34)36/h6-8,11-14,19-20,25H,3-5,9-10,15-18H2,1-2H3,(H,29,36)
InChIKeyCPYZPIRENFGOIW-UHFFFAOYSA-N
XLogP4.26
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360355) is 3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cccc(C(c2nnnn2C2CCCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC.
What is the InChIKey of 3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CPYZPIRENFGOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-37-24-14-8-11-21(26(24)38-2)25(27-30-31-32-35(27)20-9-4-3-5-10-20)33-17-15-19(16-18-33)34-23-13-7-6-12-22(23)29-28(34)36/h6-8,11-14,19-20,25H,3-5,9-10,15-18H2,1-2H3,(H,29,36).
What are the key properties of 3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 517.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).