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

C31H29N7O — CID 51360351

IUPAC3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2cccc3ccccc23)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C31H29N7O/c39-31-32-27-15-6-7-16-28(27)38(31)24-17-19-36(20-18-24)29(26-14-8-12-23-11-4-5-13-25(23)26)30-33-34-35-37(30)21-22-9-2-1-3-10-22/h1-16,24,29H,17-21H2,(H,32,39)
InChIKeyCSXZALAUYGNOIX-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.94
Rot. Bonds6

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

3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360351) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360351
Molecular FormulaC31H29N7O
Molecular Weight515.62 g/mol
Exact Mass515.24
IUPAC Name3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2cccc3ccccc23)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C31H29N7O/c39-31-32-27-15-6-7-16-28(27)38(31)24-17-19-36(20-18-24)29(26-14-8-12-23-11-4-5-13-25(23)26)30-33-34-35-37(30)21-22-9-2-1-3-10-22/h1-16,24,29H,17-21H2,(H,32,39)
InChIKeyCSXZALAUYGNOIX-UHFFFAOYSA-N
XLogP4.94
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[1-(1-benzyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360348
3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360352
3-[1-[(1-cyclohexyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360358
3-[1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360376
3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360353
3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360323
3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360324
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360328
3-[1-[1-(1-benzyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360344
3-[1-[(1-benzyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360346
3-[1-[1-(1-cyclohexyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360356
3-[1-[1-(1-cyclohexyltetrazol-5-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one
CID 51360360

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360351) is 3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2cccc3ccccc23)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CSXZALAUYGNOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c39-31-32-27-15-6-7-16-28(27)38(31)24-17-19-36(20-18-24)29(26-14-8-12-23-11-4-5-13-25(23)26)30-33-34-35-37(30)21-22-9-2-1-3-10-22/h1-16,24,29H,17-21H2,(H,32,39).
What are the key properties of 3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 515.62 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).