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

C23H29Cl2N5O3 — CID 167567604

About 1-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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 167567604) has the molecular formula C23H29Cl2N5O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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: 167567604
• Molecular Formula: C23H29Cl2N5O3
• Molecular Weight: 494.42 g/mol
• Exact Mass: 493.16
• IUPAC Name: 1-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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: Cc1noc(CN2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]3[C@H]2COC[C@@H]3N2CCCC2)n1
• InChI: InChI=1S/C23H29Cl2N5O3/c1-15-26-21(33-27-15)12-29-8-9-30(22(31)11-16-4-5-17(24)18(25)10-16)23-19(13-32-14-20(23)29)28-6-2-3-7-28/h4-5,10,19-20,23H,2-3,6-9,11-14H2,1H3/t19-,20+,23+/m0/s1
• InChIKey: FMHFRLGMUUCAOL-MIZPHKNDSA-N
• XLogP: 2.80
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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 167567604) is 1-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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 Cc1noc(CN2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]3[C@H]2COC[C@@H]3N2CCCC2)n1.

What is the InChIKey of 1-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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 FMHFRLGMUUCAOL-MIZPHKNDSA-N. The full InChI is InChI=1S/C23H29Cl2N5O3/c1-15-26-21(33-27-15)12-29-8-9-30(22(31)11-16-4-5-17(24)18(25)10-16)23-19(13-32-14-20(23)29)28-6-2-3-7-28/h4-5,10,19-20,23H,2-3,6-9,11-14H2,1H3/t19-,20+,23+/m0/s1.

What are the key properties of 1-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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 494.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,8R,8aR)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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 167567604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).