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

C29H31N7O3 — CID 51360343

IUPAC3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2Cc2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C29H31N7O3/c1-38-25-14-8-11-22(27(25)39-2)26(28-31-32-33-35(28)19-20-9-4-3-5-10-20)34-17-15-21(16-18-34)36-24-13-7-6-12-23(24)30-29(36)37/h3-14,21,26H,15-19H2,1-2H3,(H,30,37)
InChIKeyPJJHTURFSAPGHM-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.81
Rot. Bonds8

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

3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360343) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360343
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2Cc2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C29H31N7O3/c1-38-25-14-8-11-22(27(25)39-2)26(28-31-32-33-35(28)19-20-9-4-3-5-10-20)34-17-15-21(16-18-34)36-24-13-7-6-12-23(24)30-29(36)37/h3-14,21,26H,15-19H2,1-2H3,(H,30,37)
InChIKeyPJJHTURFSAPGHM-UHFFFAOYSA-N
XLogP3.81
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360343) is 3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC.
What is the InChIKey of 3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PJJHTURFSAPGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-38-25-14-8-11-22(27(25)39-2)26(28-31-32-33-35(28)19-20-9-4-3-5-10-20)34-17-15-21(16-18-34)36-24-13-7-6-12-23(24)30-29(36)37/h3-14,21,26H,15-19H2,1-2H3,(H,30,37).
What are the key properties of 3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 525.61 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).