2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide

C29H36N4O3 — CID 93060175

About 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 93060175) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 93060175
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(C(=O)N4CCCCC4)cc32)cc1
• InChI: InChI=1S/C29H36N4O3/c1-20(2)21-9-12-23(13-10-21)30-27(34)19-33-26-18-22(28(35)31-15-5-3-6-16-31)11-14-24(26)32-17-7-4-8-25(32)29(33)36/h9-14,18,20,25H,3-8,15-17,19H2,1-2H3,(H,30,34)/t25-/m1/s1
• InChIKey: MOGFYXFSQPCLHL-RUZDIDTESA-N
• XLogP: 4.78
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 93060175) is 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(C(=O)N4CCCCC4)cc32)cc1.

What is the InChIKey of 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is MOGFYXFSQPCLHL-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36N4O3/c1-20(2)21-9-12-23(13-10-21)30-27(34)19-33-26-18-22(28(35)31-15-5-3-6-16-31)11-14-24(26)32-17-7-4-8-25(32)29(33)36/h9-14,18,20,25H,3-8,15-17,19H2,1-2H3,(H,30,34)/t25-/m1/s1.

What are the key properties of 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 488.63 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 93060175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).