[4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone

C18H23N5O3 — CID 139001308

IUPAC[4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCC3(CCOCC3)C2)cc1-n1cnnn1
InChIInChI=1S/C18H23N5O3/c1-25-16-4-3-14(11-15(16)23-13-19-20-21-23)17(24)22-8-2-5-18(12-22)6-9-26-10-7-18/h3-4,11,13H,2,5-10,12H2,1H3
InChIKeyQCNRKMSSDBOJEC-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.70
Rot. Bonds3

About [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone

[4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone (PubChem CID 139001308) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone
PubChem CID139001308
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCC3(CCOCC3)C2)cc1-n1cnnn1
InChIInChI=1S/C18H23N5O3/c1-25-16-4-3-14(11-15(16)23-13-19-20-21-23)17(24)22-8-2-5-18(12-22)6-9-26-10-7-18/h3-4,11,13H,2,5-10,12H2,1H3
InChIKeyQCNRKMSSDBOJEC-UHFFFAOYSA-N
XLogP1.70
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone?
The IUPAC name of [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone (CID 139001308) is [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone.
What is the SMILES notation for [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone?
The canonical SMILES for [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone is COc1ccc(C(=O)N2CCCC3(CCOCC3)C2)cc1-n1cnnn1.
What is the InChIKey of [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone?
The InChIKey is QCNRKMSSDBOJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-25-16-4-3-14(11-15(16)23-13-19-20-21-23)17(24)22-8-2-5-18(12-22)6-9-26-10-7-18/h3-4,11,13H,2,5-10,12H2,1H3.
What are the key properties of [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone?
[4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone has a molecular weight of 357.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(tetrazol-1-yl)phenyl]-(9-oxa-2-azaspiro[5.5]undecan-2-yl)methanone is sourced from PubChem (CID 139001308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).