2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one

C29H44N2O2 — CID 91250016

About 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one

2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one (PubChem CID 91250016) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one
• PubChem CID: 91250016
• Molecular Formula: C29H44N2O2
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.34
• IUPAC Name: 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one
• SMILES: Cc1cc(N2CCC(C3CCCCCC(C)C3)C2)ccc1N1CCCC2(CCOCC2)C1=O
• InChI: InChI=1S/C29H44N2O2/c1-22-7-4-3-5-8-24(19-22)25-11-16-30(21-25)26-9-10-27(23(2)20-26)31-15-6-12-29(28(31)32)13-17-33-18-14-29/h9-10,20,22,24-25H,3-8,11-19,21H2,1-2H3
• InChIKey: AYMSHRQLJHWCHR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one?

The IUPAC name of 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one (CID 91250016) is 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one.

What is the SMILES notation for 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one?

The canonical SMILES for 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one is Cc1cc(N2CCC(C3CCCCCC(C)C3)C2)ccc1N1CCCC2(CCOCC2)C1=O.

What is the InChIKey of 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one?

The InChIKey is AYMSHRQLJHWCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-22-7-4-3-5-8-24(19-22)25-11-16-30(21-25)26-9-10-27(23(2)20-26)31-15-6-12-29(28(31)32)13-17-33-18-14-29/h9-10,20,22,24-25H,3-8,11-19,21H2,1-2H3.

What are the key properties of 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one?

2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one has a molecular weight of 452.68 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[3-(3-methylcyclooctyl)pyrrolidin-1-yl]phenyl]-9-oxa-2-azaspiro[5.5]undecan-1-one is sourced from PubChem (CID 91250016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).