1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C26H32Cl2N4O2 — CID 132540833

About 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 132540833) has the molecular formula C26H32Cl2N4O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
• PubChem CID: 132540833
• Molecular Formula: C26H32Cl2N4O2
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.19
• IUPAC Name: 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
• SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)[C@@H]2CCC[C@H](N3CCC(O)C3)[C@H]21
• InChI: InChI=1S/C26H32Cl2N4O2/c27-21-7-6-18(13-22(21)28)14-25(34)32-12-11-31(16-19-3-2-9-29-15-19)24-5-1-4-23(26(24)32)30-10-8-20(33)17-30/h2-3,6-7,9,13,15,20,23-24,26,33H,1,4-5,8,10-12,14,16-17H2/t20?,23-,24+,26+/m0/s1
• InChIKey: CFCHIEDCTWPVCJ-NYOWHNLLSA-N
• XLogP: 3.63
• TPSA: 59.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The IUPAC name of 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 132540833) is 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

What is the SMILES notation for 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The canonical SMILES for 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)[C@@H]2CCC[C@H](N3CCC(O)C3)[C@H]21.

What is the InChIKey of 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The InChIKey is CFCHIEDCTWPVCJ-NYOWHNLLSA-N. The full InChI is InChI=1S/C26H32Cl2N4O2/c27-21-7-6-18(13-22(21)28)14-25(34)32-12-11-31(16-19-3-2-9-29-15-19)24-5-1-4-23(26(24)32)30-10-8-20(33)17-30/h2-3,6-7,9,13,15,20,23-24,26,33H,1,4-5,8,10-12,14,16-17H2/t20?,23-,24+,26+/m0/s1.

What are the key properties of 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 503.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,8S,8aS)-8-(3-hydroxypyrrolidin-1-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 132540833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).