1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid

C32H44N4O3 — CID 123930468

About 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid

1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid (PubChem CID 123930468) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid
• PubChem CID: 123930468
• Molecular Formula: C32H44N4O3
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.34
• IUPAC Name: 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid
• SMILES: CC1CC2CC(C1)CC(N1C3CC(n4c(=O)c(N5CC(C(=O)O)C5)nc5ccccc54)CC1C(C)CC3C)C2
• InChI: InChI=1S/C32H44N4O3/c1-18-8-21-11-22(9-18)13-24(12-21)35-28-14-25(15-29(35)20(3)10-19(28)2)36-27-7-5-4-6-26(27)33-30(31(36)37)34-16-23(17-34)32(38)39/h4-7,18-25,28-29H,8-17H2,1-3H3,(H,38,39)
• InChIKey: CGXAWWJLSIEWBY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid (CID 123930468) is 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid is CC1CC2CC(C1)CC(N1C3CC(n4c(=O)c(N5CC(C(=O)O)C5)nc5ccccc54)CC1C(C)CC3C)C2.

What is the InChIKey of 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid?

The InChIKey is CGXAWWJLSIEWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-18-8-21-11-22(9-18)13-24(12-21)35-28-14-25(15-29(35)20(3)10-19(28)2)36-27-7-5-4-6-26(27)33-30(31(36)37)34-16-23(17-34)32(38)39/h4-7,18-25,28-29H,8-17H2,1-3H3,(H,38,39).

What are the key properties of 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid?

1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid has a molecular weight of 532.73 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6,8-dimethyl-9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 123930468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).