1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C24H33Cl2N3O3 — CID 155378889

About 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 155378889) has the molecular formula C24H33Cl2N3O3 and a molecular weight of 482.45 g/mol. Its IUPAC name is 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
• PubChem CID: 155378889
• Molecular Formula: C24H33Cl2N3O3
• Molecular Weight: 482.45 g/mol
• Exact Mass: 481.19
• IUPAC Name: 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
• SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CC2CCCO2)C2COCC(N3CCCC3)[C@H]21
• InChI: InChI=1S/C24H33Cl2N3O3/c25-19-6-5-17(12-20(19)26)13-23(30)29-10-9-28(14-18-4-3-11-32-18)22-16-31-15-21(24(22)29)27-7-1-2-8-27/h5-6,12,18,21-22,24H,1-4,7-11,13-16H2/t18?,21?,22?,24-/m1/s1
• InChIKey: BAJPYVOTTFYVGV-OSRKUIHLSA-N
• XLogP: 3.09
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The IUPAC name of 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 155378889) is 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

What is the SMILES notation for 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The canonical SMILES for 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CC2CCCO2)C2COCC(N3CCCC3)[C@H]21.

What is the InChIKey of 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The InChIKey is BAJPYVOTTFYVGV-OSRKUIHLSA-N. The full InChI is InChI=1S/C24H33Cl2N3O3/c25-19-6-5-17(12-20(19)26)13-23(30)29-10-9-28(14-18-4-3-11-32-18)22-16-31-15-21(24(22)29)27-7-1-2-8-27/h5-6,12,18,21-22,24H,1-4,7-11,13-16H2/t18?,21?,22?,24-/m1/s1.

What are the key properties of 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 482.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8aR)-4-(oxolan-2-ylmethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 155378889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).