3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C32H31N7O — CID 51360328

IUPAC3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C32H31N7O/c1-21-9-7-10-22(2)29(21)39-31(34-35-36-39)30(26-14-8-12-23-11-3-4-13-25(23)26)37-19-17-24(18-20-37)38-28-16-6-5-15-27(28)33-32(38)40/h3-16,24,30H,17-20H2,1-2H3,(H,33,40)
InChIKeyPDQZORCNBJFEPE-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.50
Rot. Bonds5

About 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360328) has the molecular formula C32H31N7O and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360328
Molecular FormulaC32H31N7O
Molecular Weight529.65 g/mol
Exact Mass529.26
IUPAC Name3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C32H31N7O/c1-21-9-7-10-22(2)29(21)39-31(34-35-36-39)30(26-14-8-12-23-11-3-4-13-25(23)26)37-19-17-24(18-20-37)38-28-16-6-5-15-27(28)33-32(38)40/h3-16,24,30H,17-20H2,1-2H3,(H,33,40)
InChIKeyPDQZORCNBJFEPE-UHFFFAOYSA-N
XLogP5.50
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.50
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-cyclopentyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360376
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11627679
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-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360329
3-[1-[1-(1-benzyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360344
3-[1-[(1-benzyltetrazol-5-yl)-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360351
3-[1-[1-(1-cyclohexyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360356
3-[1-[(1-cyclohexyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360364
3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360367

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360328) is 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1cccc(C)c1-n1nnnc1C(c1cccc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PDQZORCNBJFEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O/c1-21-9-7-10-22(2)29(21)39-31(34-35-36-39)30(26-14-8-12-23-11-3-4-13-25(23)26)37-19-17-24(18-20-37)38-28-16-6-5-15-27(28)33-32(38)40/h3-16,24,30H,17-20H2,1-2H3,(H,33,40).
What are the key properties of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 529.65 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).