3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate

C58H79BrN6O8 — CID 158433145

About 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate

3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate (PubChem CID 158433145) has the molecular formula C58H79BrN6O8 and a molecular weight of 1068.21 g/mol. Its IUPAC name is 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate.

Molecular Properties

• Compound Name: 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate
• PubChem CID: 158433145
• Molecular Formula: C58H79BrN6O8
• Molecular Weight: 1068.21 g/mol
• Exact Mass: 1066.51
• IUPAC Name: 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate
• SMILES: CCOC(=O)CBr.CCOC(=O)Cn1c(=O)n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c(=O)c2ccccc21.O=c1[nH]c2ccccc2c(=O)n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C29H39N3O4.C25H33N3O2.C4H7BrO2/c1-2-36-27(33)18-30-26-12-4-3-11-25(26)28(34)32(29(30)35)24-16-21-9-6-10-22(17-24)31(21)23-14-19-7-5-8-20(13-19)15-23;29-24-22-9-1-2-10-23(22)26-25(30)28(24)21-14-18-7-4-8-19(15-21)27(18)20-12-16-5-3-6-17(11-16)13-20;1-2-7-4(6)3-5/h3-4,11-12,19-24H,2,5-10,13-18H2,1H3;1-2,9-10,16-21H,3-8,11-15H2,(H,26,30);2-3H2,1H3/t19-,20+,21-,22+,23?,24?;16-,17+,18-,19+,20?,21?
• InChIKey: HBXCGXJFOGPHBG-GIQDKXHNSA-N
• XLogP: 9.41
• TPSA: 157.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.21
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate?

The IUPAC name of 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate (CID 158433145) is 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate.

What is the SMILES notation for 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate?

The canonical SMILES for 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate is CCOC(=O)CBr.CCOC(=O)Cn1c(=O)n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c(=O)c2ccccc21.O=c1[nH]c2ccccc2c(=O)n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.

What is the InChIKey of 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate?

The InChIKey is HBXCGXJFOGPHBG-GIQDKXHNSA-N. The full InChI is InChI=1S/C29H39N3O4.C25H33N3O2.C4H7BrO2/c1-2-36-27(33)18-30-26-12-4-3-11-25(26)28(34)32(29(30)35)24-16-21-9-6-10-22(17-24)31(21)23-14-19-7-5-8-20(13-19)15-23;29-24-22-9-1-2-10-23(22)26-25(30)28(24)21-14-18-7-4-8-19(15-21)27(18)20-12-16-5-3-6-17(11-16)13-20;1-2-7-4(6)3-5/h3-4,11-12,19-24H,2,5-10,13-18H2,1H3;1-2,9-10,16-21H,3-8,11-15H2,(H,26,30);2-3H2,1H3/t19-,20+,21-,22+,23?,24?;16-,17+,18-,19+,20?,21?;.

What are the key properties of 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate?

3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate has a molecular weight of 1068.21 g/mol, XLogP of 9.41, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate is sourced from PubChem (CID 158433145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).