N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C25H36N4O3 — CID 22521864

About N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22521864) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22521864
• Molecular Formula: C25H36N4O3
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.28
• IUPAC Name: N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CC1(C(=O)NC2CCCCCCC2)Cn2c(cc3occc32)C(=O)N1CCN1CCCC1
• InChI: InChI=1S/C25H36N4O3/c1-25(24(31)26-19-9-5-3-2-4-6-10-19)18-28-20-11-16-32-22(20)17-21(28)23(30)29(25)15-14-27-12-7-8-13-27/h11,16-17,19H,2-10,12-15,18H2,1H3,(H,26,31)
• InChIKey: KGJBDHANEUNWJU-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22521864) is N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CC1(C(=O)NC2CCCCCCC2)Cn2c(cc3occc32)C(=O)N1CCN1CCCC1.

What is the InChIKey of N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is KGJBDHANEUNWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-25(24(31)26-19-9-5-3-2-4-6-10-19)18-28-20-11-16-32-22(20)17-21(28)23(30)29(25)15-14-27-12-7-8-13-27/h11,16-17,19H,2-10,12-15,18H2,1H3,(H,26,31).

What are the key properties of N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22521864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).