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

C27H33N7O2 — CID 51360359

IUPAC3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(c2nnnn2C2CCCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C27H33N7O2/c1-36-22-13-11-19(12-14-22)25(26-29-30-31-34(26)21-7-3-2-4-8-21)32-17-15-20(16-18-32)33-24-10-6-5-9-23(24)28-27(33)35/h5-6,9-14,20-21,25H,2-4,7-8,15-18H2,1H3,(H,28,35)
InChIKeyJJLDOKYPPKYDKM-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.26
Rot. Bonds6

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

3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360359) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360359
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(c2nnnn2C2CCCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C27H33N7O2/c1-36-22-13-11-19(12-14-22)25(26-29-30-31-34(26)21-7-3-2-4-8-21)32-17-15-20(16-18-32)33-24-10-6-5-9-23(24)28-27(33)35/h5-6,9-14,20-21,25H,2-4,7-8,15-18H2,1H3,(H,28,35)
InChIKeyJJLDOKYPPKYDKM-UHFFFAOYSA-N
XLogP4.26
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360359) is 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(C(c2nnnn2C2CCCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JJLDOKYPPKYDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-36-22-13-11-19(12-14-22)25(26-29-30-31-34(26)21-7-3-2-4-8-21)32-17-15-20(16-18-32)33-24-10-6-5-9-23(24)28-27(33)35/h5-6,9-14,20-21,25H,2-4,7-8,15-18H2,1H3,(H,28,35).
What are the key properties of 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 487.61 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).