1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone

C17H22N6O2 — CID 167901629

IUPAC1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN3CCCCC2C3)ccc1-c1nn[nH]n1
InChIInChI=1S/C17H22N6O2/c1-25-15-10-12(5-6-14(15)16-18-20-21-19-16)17(24)23-9-8-22-7-3-2-4-13(23)11-22/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,18,19,20,21)
InChIKeyLKJKVXOEVIGRSE-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.19
Rot. Bonds3

About 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone

1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 167901629) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID167901629
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN3CCCCC2C3)ccc1-c1nn[nH]n1
InChIInChI=1S/C17H22N6O2/c1-25-15-10-12(5-6-14(15)16-18-20-21-19-16)17(24)23-9-8-22-7-3-2-4-13(23)11-22/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,18,19,20,21)
InChIKeyLKJKVXOEVIGRSE-UHFFFAOYSA-N
XLogP1.19
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone with MolForge

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Related Compounds

[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
CID 74552344
(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 164638183
(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341951
1,4-diazabicyclo[3.2.2]nonan-4-yl-(4-methoxyphenyl)methanone
CID 10355250
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[2-(4-fluorophenyl)piperidin-1-yl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 70772344
(4-amino-3-methoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 104782453
(4-amino-3-methoxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 104782396
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63394926

Frequently Asked Questions

What is the IUPAC name of 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone (CID 167901629) is 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone is COc1cc(C(=O)N2CCN3CCCCC2C3)ccc1-c1nn[nH]n1.
What is the InChIKey of 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is LKJKVXOEVIGRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-25-15-10-12(5-6-14(15)16-18-20-21-19-16)17(24)23-9-8-22-7-3-2-4-13(23)11-22/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,18,19,20,21).
What are the key properties of 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone?
1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 342.40 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diazabicyclo[4.3.1]decan-7-yl-[3-methoxy-4-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 167901629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).