methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate

C28H37N3O3 — CID 140646019

About methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate

methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate (PubChem CID 140646019) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
• PubChem CID: 140646019
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
• SMILES: COC(=O)Cc1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C28H37N3O3/c1-34-27(32)17-25-28(33)31(26-11-3-2-10-24(26)29-25)23-15-20-8-5-9-21(16-23)30(20)22-13-18-6-4-7-19(12-18)14-22/h2-3,10-11,18-23H,4-9,12-17H2,1H3
• InChIKey: GATBYYWBWUUJLW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?

The IUPAC name of methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate (CID 140646019) is methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate.

What is the SMILES notation for methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?

The canonical SMILES for methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate is COC(=O)Cc1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?

The InChIKey is GATBYYWBWUUJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-34-27(32)17-25-28(33)31(26-11-3-2-10-24(26)29-25)23-15-20-8-5-9-21(16-23)30(20)22-13-18-6-4-7-19(12-18)14-22/h2-3,10-11,18-23H,4-9,12-17H2,1H3.

What are the key properties of methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?

methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate has a molecular weight of 463.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate is sourced from PubChem (CID 140646019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).