2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione

C29H38N6O3 — CID 144564332

About 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione

2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione (PubChem CID 144564332) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
• PubChem CID: 144564332
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
• SMILES: C[C@@H]1CCCC[C@H](C[C@@H](C)N2[C@@H]3CC[C@H]2CC(n2c(=O)c(-n4ncc(=O)[nH]c4=O)nc4ccccc42)C3)C1
• InChI: InChI=1S/C29H38N6O3/c1-18-7-3-4-8-20(13-18)14-19(2)33-21-11-12-22(33)16-23(15-21)34-25-10-6-5-9-24(25)31-27(28(34)37)35-29(38)32-26(36)17-30-35/h5-6,9-10,17-23H,3-4,7-8,11-16H2,1-2H3,(H,32,36,38)/t18-,19-,20+,21-,22+,23?/m1/s1
• InChIKey: VLEYRBACJJMRNN-QYNCZWQASA-N
• XLogP: 3.79
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?

The IUPAC name of 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione (CID 144564332) is 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?

The canonical SMILES for 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione is C[C@@H]1CCCC[C@H](C[C@@H](C)N2[C@@H]3CC[C@H]2CC(n2c(=O)c(-n4ncc(=O)[nH]c4=O)nc4ccccc42)C3)C1.

What is the InChIKey of 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?

The InChIKey is VLEYRBACJJMRNN-QYNCZWQASA-N. The full InChI is InChI=1S/C29H38N6O3/c1-18-7-3-4-8-20(13-18)14-19(2)33-21-11-12-22(33)16-23(15-21)34-25-10-6-5-9-24(25)31-27(28(34)37)35-29(38)32-26(36)17-30-35/h5-6,9-10,17-23H,3-4,7-8,11-16H2,1-2H3,(H,32,36,38)/t18-,19-,20+,21-,22+,23?/m1/s1.

What are the key properties of 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?

2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 518.66 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 144564332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).