2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one

C28H28N6O2 — CID 53301702

IUPAC2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one
SMILESCOc1ccc(-n2nnnc2C2c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H28N6O2/c1-36-23-13-11-22(12-14-23)34-27(29-30-31-34)26-24-9-5-6-10-25(24)28(35)33(26)21-15-17-32(18-16-21)19-20-7-3-2-4-8-20/h2-14,21,26H,15-19H2,1H3
InChIKeyLTNVPLGLJNAIQB-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.88
Rot. Bonds6

About 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one

2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one (PubChem CID 53301702) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one
PubChem CID53301702
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one
SMILESCOc1ccc(-n2nnnc2C2c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H28N6O2/c1-36-23-13-11-22(12-14-23)34-27(29-30-31-34)26-24-9-5-6-10-25(24)28(35)33(26)21-15-17-32(18-16-21)19-20-7-3-2-4-8-20/h2-14,21,26H,15-19H2,1H3
InChIKeyLTNVPLGLJNAIQB-UHFFFAOYSA-N
XLogP3.88
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)methyl)-2-naphthamide
CID 16799191
3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360332
3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360335
3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360339
3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360341
8-[1-[1-(4-Methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360796
8-[(4-Methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360799
8-[[1-(4-Methoxyphenyl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360805
3-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-tetrazol-5-yl)-2-(2,5-dimethoxybenzyl)isoindolin-1-one
CID 53301622
3-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-tetrazol-5-yl)-2-(3-fluorobenzyl)isoindolin-1-one
CID 53301623
3-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-tetrazol-5-yl)-2-(3,4-dimethoxybenzyl)isoindolin-1-one
CID 53301627
3-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-tetrazol-5-yl)-2-(4-methoxybenzyl)isoindolin-1-one
CID 53301629

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one (CID 53301702) is 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one is COc1ccc(-n2nnnc2C2c3ccccc3C(=O)N2C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one?
The InChIKey is LTNVPLGLJNAIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-36-23-13-11-22(12-14-23)34-27(29-30-31-34)26-24-9-5-6-10-25(24)28(35)33(26)21-15-17-32(18-16-21)19-20-7-3-2-4-8-20/h2-14,21,26H,15-19H2,1H3.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one?
2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one has a molecular weight of 480.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 53301702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).