1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone

C21H22N4O4 — CID 42692980

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone
SMILESCc1ccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)nc2-c2ccco2)cc1
InChIInChI=1S/C21H22N4O4/c1-15-4-6-16(7-5-15)25-19(17-3-2-12-27-17)22-18(23-25)20(26)24-10-8-21(9-11-24)28-13-14-29-21/h2-7,12H,8-11,13-14H2,1H3
InChIKeyBILHJIJRHGVNMI-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.81
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone (PubChem CID 42692980) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone
PubChem CID42692980
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone
SMILESCc1ccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)nc2-c2ccco2)cc1
InChIInChI=1S/C21H22N4O4/c1-15-4-6-16(7-5-15)25-19(17-3-2-12-27-17)22-18(23-25)20(26)24-10-8-21(9-11-24)28-13-14-29-21/h2-7,12H,8-11,13-14H2,1H3
InChIKeyBILHJIJRHGVNMI-UHFFFAOYSA-N
XLogP2.81
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone (CID 42692980) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone is Cc1ccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)nc2-c2ccco2)cc1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone?
The InChIKey is BILHJIJRHGVNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15-4-6-16(7-5-15)25-19(17-3-2-12-27-17)22-18(23-25)20(26)24-10-8-21(9-11-24)28-13-14-29-21/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone has a molecular weight of 394.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 42692980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).