formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone

C22H34N4O6 — CID 154913194

About formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone

formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone (PubChem CID 154913194) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 g/mol. Its IUPAC name is formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.

Molecular Properties

• Compound Name: formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
• PubChem CID: 154913194
• Molecular Formula: C22H34N4O6
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.25
• IUPAC Name: formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
• SMILES: CN1CCC(C(=O)N2CCOC3(CCN(Cc4ccccn4)CC3)C2)C1.O=CO.O=CO
• InChI: InChI=1S/C20H30N4O2.2CH2O2/c1-22-9-5-17(14-22)19(25)24-12-13-26-20(16-24)6-10-23(11-7-20)15-18-4-2-3-8-21-18;2*2-1-3/h2-4,8,17H,5-7,9-16H2,1H3;2*1H,(H,2,3)
• InChIKey: CUEQGBQHZOSXJM-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?

The IUPAC name of formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone (CID 154913194) is formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone.

What is the SMILES notation for formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?

The canonical SMILES for formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is CN1CCC(C(=O)N2CCOC3(CCN(Cc4ccccn4)CC3)C2)C1.O=CO.O=CO.

What is the InChIKey of formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?

The InChIKey is CUEQGBQHZOSXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.2CH2O2/c1-22-9-5-17(14-22)19(25)24-12-13-26-20(16-24)6-10-23(11-7-20)15-18-4-2-3-8-21-18;2*2-1-3/h2-4,8,17H,5-7,9-16H2,1H3;2*1H,(H,2,3).

What are the key properties of formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone?

formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone has a molecular weight of 450.54 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(1-methylpyrrolidin-3-yl)-[9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone is sourced from PubChem (CID 154913194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).