formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane

C21H33N7O6 — CID 154915334

About formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane

formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 154915334) has the molecular formula C21H33N7O6 and a molecular weight of 479.54 g/mol. Its IUPAC name is formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane
• PubChem CID: 154915334
• Molecular Formula: C21H33N7O6
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.25
• IUPAC Name: formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane
• SMILES: COCc1ncc(CN2CCC3(CC2)CN(CCn2cnnc2)CCO3)cn1.O=CO.O=CO
• InChI: InChI=1S/C19H29N7O2.2CH2O2/c1-27-13-18-20-10-17(11-21-18)12-24-4-2-19(3-5-24)14-25(8-9-28-19)6-7-26-15-22-23-16-26;2*2-1-3/h10-11,15-16H,2-9,12-14H2,1H3;2*1H,(H,2,3)
• InChIKey: IAUAZEMQXFTXEX-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 156.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane?

The IUPAC name of formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane (CID 154915334) is formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane.

What is the SMILES notation for formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane?

The canonical SMILES for formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane is COCc1ncc(CN2CCC3(CC2)CN(CCn2cnnc2)CCO3)cn1.O=CO.O=CO.

What is the InChIKey of formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane?

The InChIKey is IAUAZEMQXFTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2.2CH2O2/c1-27-13-18-20-10-17(11-21-18)12-24-4-2-19(3-5-24)14-25(8-9-28-19)6-7-26-15-22-23-16-26;2*2-1-3/h10-11,15-16H,2-9,12-14H2,1H3;2*1H,(H,2,3).

What are the key properties of formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane?

formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 479.54 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;9-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 154915334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).