3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one

C30H43N3O3 — CID 123432047

About 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one

3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one (PubChem CID 123432047) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one
• PubChem CID: 123432047
• Molecular Formula: C30H43N3O3
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.33
• IUPAC Name: 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one
• SMILES: CCOC(O)c1nc2ccccc2c(=O)n1C1CC2CCC(C)C(C1)N2C1CC2CCCCC1CC2
• InChI: InChI=1S/C30H43N3O3/c1-3-36-30(35)28-31-25-11-7-6-10-24(25)29(34)33(28)23-17-22-15-12-19(2)26(18-23)32(22)27-16-20-8-4-5-9-21(27)14-13-20/h6-7,10-11,19-23,26-27,30,35H,3-5,8-9,12-18H2,1-2H3
• InChIKey: DXLDSBAXAJTWLH-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one?

The IUPAC name of 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one (CID 123432047) is 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one.

What is the SMILES notation for 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one?

The canonical SMILES for 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one is CCOC(O)c1nc2ccccc2c(=O)n1C1CC2CCC(C)C(C1)N2C1CC2CCCCC1CC2.

What is the InChIKey of 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one?

The InChIKey is DXLDSBAXAJTWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-3-36-30(35)28-31-25-11-7-6-10-24(25)29(34)33(28)23-17-22-15-12-19(2)26(18-23)32(22)27-16-20-8-4-5-9-21(27)14-13-20/h6-7,10-11,19-23,26-27,30,35H,3-5,8-9,12-18H2,1-2H3.

What are the key properties of 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one?

3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one has a molecular weight of 493.69 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(7-bicyclo[4.2.2]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[ethoxy(hydroxy)methyl]quinazolin-4-one is sourced from PubChem (CID 123432047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).