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

C24H28Cl2N4O4 — CID 165381955

IUPAC1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1COC[C@@H]2N1CCCC1)c1ccon1
InChIInChI=1S/C24H28Cl2N4O4/c25-17-4-3-16(11-18(17)26)12-23(32)30-9-8-29(13-22(31)19-5-10-34-27-19)21-15-33-14-20(24(21)30)28-6-1-2-7-28/h3-5,10-11,20-21,24H,1-2,6-9,12-15H2/t20-,21+,24+/m0/s1
InChIKeyHHHPPJJSRFEJAH-YZUZCNPQSA-N
MW507.42 g/mol
LogP2.78
Rot. Bonds6

About 1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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 165381955) has the molecular formula C24H28Cl2N4O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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 Name1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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 CID165381955
Molecular FormulaC24H28Cl2N4O4
Molecular Weight507.42 g/mol
Exact Mass506.15
IUPAC Name1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1COC[C@@H]2N1CCCC1)c1ccon1
InChIInChI=1S/C24H28Cl2N4O4/c25-17-4-3-16(11-18(17)26)12-23(32)30-9-8-29(13-22(31)19-5-10-34-27-19)21-15-33-14-20(24(21)30)28-6-1-2-7-28/h3-5,10-11,20-21,24H,1-2,6-9,12-15H2/t20-,21+,24+/m0/s1
InChIKeyHHHPPJJSRFEJAH-YZUZCNPQSA-N
XLogP2.78
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone with MolForge

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Related Compounds

1-[(4aS,8aR)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-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 165381939
2-[(4aS,8R,8aR)-1-[2-(3,4-dichlorophenyl)acetyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-4-yl]acetamide
CID 167684044
1-[(8R,8aR)-4-benzyl-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 138713256
1-[(4aR,8S,8aS)-4-benzyl-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 158912756
1-[(8R,8aR)-4-(1,2,4-oxadiazol-3-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 155378899
1-[(4aS,8R)-4-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 138712809
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
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
1-[(4aS,8aR)-4-[(5-methyl-1,3,4-oxadiazol-2-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 167640503
1-[(8R,8aR)-4-(pyridin-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 155379064
1-[(8aR)-4-[(1-methylpyrazol-4-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 155378787
1-[(4aS,8aR)-4-(1-hydroxycyclopentanecarbonyl)-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 167662944

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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 165381955) is 1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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(CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1COC[C@@H]2N1CCCC1)c1ccon1.
What is the InChIKey of 1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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 HHHPPJJSRFEJAH-YZUZCNPQSA-N. The full InChI is InChI=1S/C24H28Cl2N4O4/c25-17-4-3-16(11-18(17)26)12-23(32)30-9-8-29(13-22(31)19-5-10-34-27-19)21-15-33-14-20(24(21)30)28-6-1-2-7-28/h3-5,10-11,20-21,24H,1-2,6-9,12-15H2/t20-,21+,24+/m0/s1.
What are the key properties of 1-[(4aS,8R,8aR)-4-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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 507.42 g/mol, XLogP of 2.78, 6 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-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-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 165381955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).