2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone

C18H22N4O3 — CID 154755736

IUPAC2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCCc1nc(-c2ccc(C(=O)N3CCOCC34CCOC4)cc2)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-2-15-19-16(21-20-15)13-3-5-14(6-4-13)17(23)22-8-10-25-12-18(22)7-9-24-11-18/h3-6H,2,7-12H2,1H3,(H,19,20,21)
InChIKeyIEMSBGQAPYXEPA-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.67
Rot. Bonds3

About 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone

2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone (PubChem CID 154755736) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone.

Molecular Properties

Compound Name2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
PubChem CID154755736
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCCc1nc(-c2ccc(C(=O)N3CCOCC34CCOC4)cc2)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-2-15-19-16(21-20-15)13-3-5-14(6-4-13)17(23)22-8-10-25-12-18(22)7-9-24-11-18/h3-6H,2,7-12H2,1H3,(H,19,20,21)
InChIKeyIEMSBGQAPYXEPA-UHFFFAOYSA-N
XLogP1.67
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone?
The IUPAC name of 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone (CID 154755736) is 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone.
What is the SMILES notation for 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone?
The canonical SMILES for 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone is CCc1nc(-c2ccc(C(=O)N3CCOCC34CCOC4)cc2)n[nH]1.
What is the InChIKey of 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone?
The InChIKey is IEMSBGQAPYXEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-15-19-16(21-20-15)13-3-5-14(6-4-13)17(23)22-8-10-25-12-18(22)7-9-24-11-18/h3-6H,2,7-12H2,1H3,(H,19,20,21).
What are the key properties of 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone?
2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone has a molecular weight of 342.40 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dioxa-6-azaspiro[4.5]decan-6-yl-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanone is sourced from PubChem (CID 154755736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).