1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid

C32H46N4O3 — CID 71581731

About 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid

1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid (PubChem CID 71581731) has the molecular formula C32H46N4O3 and a molecular weight of 534.75 g/mol. Its IUPAC name is 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid
• PubChem CID: 71581731
• Molecular Formula: C32H46N4O3
• Molecular Weight: 534.75 g/mol
• Exact Mass: 534.36
• IUPAC Name: 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid
• SMILES: CC[C@H]1CC[C@@H](CCN2[C@@H]3CCC[C@H]2CC(n2c(=O)c(N4CC(C(=O)O)C4)nc4ccccc42)C3)CC1(C)C
• InChI: InChI=1S/C32H46N4O3/c1-4-23-13-12-21(18-32(23,2)3)14-15-35-24-8-7-9-25(35)17-26(16-24)36-28-11-6-5-10-27(28)33-29(30(36)37)34-19-22(20-34)31(38)39/h5-6,10-11,21-26H,4,7-9,12-20H2,1-3H3,(H,38,39)/t21-,23-,24-,25+,26?/m0/s1
• InChIKey: PHBCZDMANZTYQA-GBYPTTCUSA-N
• XLogP: 5.72
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid (CID 71581731) is 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid is CC[C@H]1CC[C@@H](CCN2[C@@H]3CCC[C@H]2CC(n2c(=O)c(N4CC(C(=O)O)C4)nc4ccccc42)C3)CC1(C)C.

What is the InChIKey of 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid?

The InChIKey is PHBCZDMANZTYQA-GBYPTTCUSA-N. The full InChI is InChI=1S/C32H46N4O3/c1-4-23-13-12-21(18-32(23,2)3)14-15-35-24-8-7-9-25(35)17-26(16-24)36-28-11-6-5-10-27(28)33-29(30(36)37)34-19-22(20-34)31(38)39/h5-6,10-11,21-26H,4,7-9,12-20H2,1-3H3,(H,38,39)/t21-,23-,24-,25+,26?/m0/s1.

What are the key properties of 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid?

1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid has a molecular weight of 534.75 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1S,5R)-9-[2-[(1R,4S)-4-ethyl-3,3-dimethylcyclohexyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 71581731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).