2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone

C18H25N5O3 — CID 7467499

IUPAC2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCOc1ccc(-c2nnn(CC(=O)N3[C@@H](C)CCC[C@@H]3C)n2)cc1OC
InChIInChI=1S/C18H25N5O3/c1-12-6-5-7-13(2)23(12)17(24)11-22-20-18(19-21-22)14-8-9-15(25-3)16(10-14)26-4/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13-/m0/s1
InChIKeyGSNUUYNTCOJQKB-STQMWFEESA-N
MW359.43 g/mol
LogP2.15
Rot. Bonds5

About 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 7467499) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID7467499
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCOc1ccc(-c2nnn(CC(=O)N3[C@@H](C)CCC[C@@H]3C)n2)cc1OC
InChIInChI=1S/C18H25N5O3/c1-12-6-5-7-13(2)23(12)17(24)11-22-20-18(19-21-22)14-8-9-15(25-3)16(10-14)26-4/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13-/m0/s1
InChIKeyGSNUUYNTCOJQKB-STQMWFEESA-N
XLogP2.15
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 860876
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 860877
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone
CID 1136535
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone
CID 1462964
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7350531
2-[5-(3-amino-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 43831132
[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678145
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 645863
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
N-cyclohexyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide
CID 56604863
1-pyrrolidin-1-yl-2-[5-(3,4,5-trimethoxyphenyl)tetrazol-2-yl]ethanone
CID 5299055
2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]acetate
CID 7353447

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone (CID 7467499) is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone is COc1ccc(-c2nnn(CC(=O)N3[C@@H](C)CCC[C@@H]3C)n2)cc1OC.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is GSNUUYNTCOJQKB-STQMWFEESA-N. The full InChI is InChI=1S/C18H25N5O3/c1-12-6-5-7-13(2)23(12)17(24)11-22-20-18(19-21-22)14-8-9-15(25-3)16(10-14)26-4/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 359.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7467499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).