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

C27H33N7O3 — CID 51360366

IUPAC3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2C2CCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C27H33N7O3/c1-36-23-13-7-10-20(25(23)37-2)24(26-29-30-31-34(26)19-8-3-4-9-19)32-16-14-18(15-17-32)33-22-12-6-5-11-21(22)28-27(33)35/h5-7,10-13,18-19,24H,3-4,8-9,14-17H2,1-2H3,(H,28,35)
InChIKeyHCOOSWIDYAEOQJ-UHFFFAOYSA-N
MW503.61 g/mol
LogP3.87
Rot. Bonds7

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

3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360366) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360366
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2C2CCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C27H33N7O3/c1-36-23-13-7-10-20(25(23)37-2)24(26-29-30-31-34(26)19-8-3-4-9-19)32-16-14-18(15-17-32)33-22-12-6-5-11-21(22)28-27(33)35/h5-7,10-13,18-19,24H,3-4,8-9,14-17H2,1-2H3,(H,28,35)
InChIKeyHCOOSWIDYAEOQJ-UHFFFAOYSA-N
XLogP3.87
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360366) is 3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cccc(C(c2nnnn2C2CCCC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC.
What is the InChIKey of 3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is HCOOSWIDYAEOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-36-23-13-7-10-20(25(23)37-2)24(26-29-30-31-34(26)19-8-3-4-9-19)32-16-14-18(15-17-32)33-22-12-6-5-11-21(22)28-27(33)35/h5-7,10-13,18-19,24H,3-4,8-9,14-17H2,1-2H3,(H,28,35).
What are the key properties of 3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 503.61 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).