2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide

C30H42N4O3 — CID 123242688

About 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide

2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide (PubChem CID 123242688) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide
• PubChem CID: 123242688
• Molecular Formula: C30H42N4O3
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.33
• IUPAC Name: 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide
• SMILES: CCCNC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c(=O)c2ccccc21
• InChI: InChI=1S/C30H42N4O3/c1-2-13-31-28(35)19-32-27-12-4-3-11-26(27)29(36)34(30(32)37)25-17-22-9-6-10-23(18-25)33(22)24-15-20-7-5-8-21(14-20)16-24/h3-4,11-12,20-25H,2,5-10,13-19H2,1H3,(H,31,35)
• InChIKey: VKNFPJPGFILBRG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 76.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide?

The IUPAC name of 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide (CID 123242688) is 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide.

What is the SMILES notation for 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide?

The canonical SMILES for 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide is CCCNC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c(=O)c2ccccc21.

What is the InChIKey of 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide?

The InChIKey is VKNFPJPGFILBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-2-13-31-28(35)19-32-27-12-4-3-11-26(27)29(36)34(30(32)37)25-17-22-9-6-10-23(18-25)33(22)24-15-20-7-5-8-21(14-20)16-24/h3-4,11-12,20-25H,2,5-10,13-19H2,1H3,(H,31,35).

What are the key properties of 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide?

2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide has a molecular weight of 506.69 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide is sourced from PubChem (CID 123242688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).