formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

C22H30N4O6 — CID 171322186

IUPACformic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESCCCc1ccc(C(=O)N2CCC3(C2)Cn2c(nn(CCOC)c2=O)CO3)cc1.O=CO
InChIInChI=1S/C21H28N4O4.CH2O2/c1-3-4-16-5-7-17(8-6-16)19(26)23-10-9-21(14-23)15-24-18(13-29-21)22-25(20(24)27)11-12-28-2;2-1-3/h5-8H,3-4,9-15H2,1-2H3;1H,(H,2,3)
InChIKeyRZTNDBLAMOKQSO-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.16
Rot. Bonds6

About formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (PubChem CID 171322186) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Nameformic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
PubChem CID171322186
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Nameformic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESCCCc1ccc(C(=O)N2CCC3(C2)Cn2c(nn(CCOC)c2=O)CO3)cc1.O=CO
InChIInChI=1S/C21H28N4O4.CH2O2/c1-3-4-16-5-7-17(8-6-16)19(26)23-10-9-21(14-23)15-24-18(13-29-21)22-25(20(24)27)11-12-28-2;2-1-3/h5-8H,3-4,9-15H2,1-2H3;1H,(H,2,3)
InChIKeyRZTNDBLAMOKQSO-UHFFFAOYSA-N
XLogP1.16
TPSA115.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The IUPAC name of formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (CID 171322186) is formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.
What is the SMILES notation for formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The canonical SMILES for formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is CCCc1ccc(C(=O)N2CCC3(C2)Cn2c(nn(CCOC)c2=O)CO3)cc1.O=CO.
What is the InChIKey of formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The InChIKey is RZTNDBLAMOKQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.CH2O2/c1-3-4-16-5-7-17(8-6-16)19(26)23-10-9-21(14-23)15-24-18(13-29-21)22-25(20(24)27)11-12-28-2;2-1-3/h5-8H,3-4,9-15H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one has a molecular weight of 446.50 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is sourced from PubChem (CID 171322186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).