1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone

C20H26N6O3 — CID 139001313

IUPAC1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(C)=O)C3(CCCCC3)C2)cc1-n1cnnn1
InChIInChI=1S/C20H26N6O3/c1-15(27)25-11-10-24(13-20(25)8-4-3-5-9-20)19(28)16-6-7-18(29-2)17(12-16)26-14-21-22-23-26/h6-7,12,14H,3-5,8-11,13H2,1-2H3
InChIKeyPNRSXXMMEARNPJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.68
Rot. Bonds3

About 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone

1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone (PubChem CID 139001313) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
PubChem CID139001313
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(C)=O)C3(CCCCC3)C2)cc1-n1cnnn1
InChIInChI=1S/C20H26N6O3/c1-15(27)25-11-10-24(13-20(25)8-4-3-5-9-20)19(28)16-6-7-18(29-2)17(12-16)26-14-21-22-23-26/h6-7,12,14H,3-5,8-11,13H2,1-2H3
InChIKeyPNRSXXMMEARNPJ-UHFFFAOYSA-N
XLogP1.68
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-azaspiro[4.5]decan-7-yl-[4-methoxy-3-(tetrazol-1-yl)phenyl]methanone
CID 139007189
[4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-methyl-6-azaspiro[3.5]nonan-6-yl)methanone
CID 139001408
[4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone
CID 139001308
1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
CID 166191683
1-[[4-methoxy-3-(tetrazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120515028
(3-ethylpiperidin-1-yl)-[4-methoxy-3-(tetrazol-1-yl)phenyl]methanone
CID 75501375
[2-(methoxymethyl)-2-propylpyrrolidin-1-yl]-[4-methoxy-3-(tetrazol-1-yl)phenyl]methanone
CID 126804442
(6R)-4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-6-methylmorpholine-2-carboxylic acid
CID 120536006
[4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 75501443
7-(1-acetyl-1,4-diazaspiro[5.5]undecane-4-carbonyl)-3,4-dimethyl-1,3-dihydroquinoxalin-2-one
CID 138996436
3-[1-[4-methoxy-3-(tetrazol-1-yl)benzoyl]piperidin-3-yl]propanoic acid
CID 120536453
N-(1-ethylcyclobutyl)-4-methoxy-3-(tetrazol-1-yl)benzamide
CID 75519257

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone (CID 139001313) is 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone is COc1ccc(C(=O)N2CCN(C(C)=O)C3(CCCCC3)C2)cc1-n1cnnn1.
What is the InChIKey of 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
The InChIKey is PNRSXXMMEARNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-15(27)25-11-10-24(13-20(25)8-4-3-5-9-20)19(28)16-6-7-18(29-2)17(12-16)26-14-21-22-23-26/h6-7,12,14H,3-5,8-11,13H2,1-2H3.
What are the key properties of 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone?
1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone has a molecular weight of 398.47 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methoxy-3-(tetrazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone is sourced from PubChem (CID 139001313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).