3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C31H29N7O2 — CID 51360339

IUPAC3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(c2cccc3ccccc23)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C31H29N7O2/c1-40-24-15-13-23(14-16-24)38-30(33-34-35-38)29(26-10-6-8-21-7-2-3-9-25(21)26)36-19-17-22(18-20-36)37-28-12-5-4-11-27(28)32-31(37)39/h2-16,22,29H,17-20H2,1H3,(H,32,39)
InChIKeyZFNPEOHULASHTF-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.89
Rot. Bonds6

About 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360339) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360339
Molecular FormulaC31H29N7O2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(c2cccc3ccccc23)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C31H29N7O2/c1-40-24-15-13-23(14-16-24)38-30(33-34-35-38)29(26-10-6-8-21-7-2-3-9-25(21)26)36-19-17-22(18-20-36)37-28-12-5-4-11-27(28)32-31(37)39/h2-16,22,29H,17-20H2,1H3,(H,32,39)
InChIKeyZFNPEOHULASHTF-UHFFFAOYSA-N
XLogP4.89
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360339) is 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(-n2nnnc2C(c2cccc3ccccc23)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ZFNPEOHULASHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-40-24-15-13-23(14-16-24)38-30(33-34-35-38)29(26-10-6-8-21-7-2-3-9-25(21)26)36-19-17-22(18-20-36)37-28-12-5-4-11-27(28)32-31(37)39/h2-16,22,29H,17-20H2,1H3,(H,32,39).
What are the key properties of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 531.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).