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

C28H34N4O3 — CID 93060195

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

2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 93060195) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 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-[(2-methylphenyl)methyl]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-[(2-methylphenyl)methyl]acetamide
• PubChem CID: 93060195
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2-methylphenyl)methyl]acetamide
• SMILES: Cc1ccccc1CNC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21
• InChI: InChI=1S/C28H34N4O3/c1-20-9-3-4-10-22(20)18-29-26(33)19-32-25-17-21(27(34)30-14-6-2-7-15-30)12-13-23(25)31-16-8-5-11-24(31)28(32)35/h3-4,9-10,12-13,17,24H,2,5-8,11,14-16,18-19H2,1H3,(H,29,33)/t24-/m1/s1
• InChIKey: OKJXRMDDCJERFK-XMMPIXPASA-N
• XLogP: 3.64
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	3.64
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-[(2-methylphenyl)methyl]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-[(2-methylphenyl)methyl]acetamide (CID 93060195) is 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2-methylphenyl)methyl]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-[(2-methylphenyl)methyl]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-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21.

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-[(2-methylphenyl)methyl]acetamide?

The InChIKey is OKJXRMDDCJERFK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34N4O3/c1-20-9-3-4-10-22(20)18-29-26(33)19-32-25-17-21(27(34)30-14-6-2-7-15-30)12-13-23(25)31-16-8-5-11-24(31)28(32)35/h3-4,9-10,12-13,17,24H,2,5-8,11,14-16,18-19H2,1H3,(H,29,33)/t24-/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-[(2-methylphenyl)methyl]acetamide?

2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 474.61 g/mol, XLogP of 3.64, 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-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 93060195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).