2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide

C27H34N4O3S — CID 98747562

About 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide

2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide (PubChem CID 98747562) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
• PubChem CID: 98747562
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
• SMILES: CC(C)[C@H](NC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)c1cccs1
• InChI: InChI=1S/C27H34N4O3S/c1-18(2)25(23-9-7-15-35-23)28-24(32)17-31-22-16-19(26(33)29-12-5-6-13-29)10-11-20(22)30-14-4-3-8-21(30)27(31)34/h7,9-11,15-16,18,21,25H,3-6,8,12-14,17H2,1-2H3,(H,28,32)/t21-,25-/m0/s1
• InChIKey: DARLAICHNDAQLU-OFVILXPXSA-N
• XLogP: 4.20
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?

The IUPAC name of 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide (CID 98747562) is 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide.

What is the SMILES notation for 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?

The canonical SMILES for 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide is CC(C)[C@H](NC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)c1cccs1.

What is the InChIKey of 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?

The InChIKey is DARLAICHNDAQLU-OFVILXPXSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-18(2)25(23-9-7-15-35-23)28-24(32)17-31-22-16-19(26(33)29-12-5-6-13-29)10-11-20(22)30-14-4-3-8-21(30)27(31)34/h7,9-11,15-16,18,21,25H,3-6,8,12-14,17H2,1-2H3,(H,28,32)/t21-,25-/m0/s1.

What are the key properties of 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?

2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 494.66 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 98747562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).