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

C21H28Cl2N4O3 — CID 167684044

IUPAC2-[(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
SMILESNC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1COC[C@@H]2N1CCCC1
InChIInChI=1S/C21H28Cl2N4O3/c22-15-4-3-14(9-16(15)23)10-20(29)27-8-7-26(11-19(24)28)18-13-30-12-17(21(18)27)25-5-1-2-6-25/h3-4,9,17-18,21H,1-2,5-8,10-13H2,(H2,24,28)/t17-,18+,21+/m0/s1
InChIKeyVYNVVMRHJUOUPM-WAOWUJCRSA-N
MW455.39 g/mol
LogP1.40
Rot. Bonds5

About 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

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 (PubChem CID 167684044) has the molecular formula C21H28Cl2N4O3 and a molecular weight of 455.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167684044
Molecular FormulaC21H28Cl2N4O3
Molecular Weight455.39 g/mol
Exact Mass454.15
IUPAC Name2-[(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
SMILESNC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1COC[C@@H]2N1CCCC1
InChIInChI=1S/C21H28Cl2N4O3/c22-15-4-3-14(9-16(15)23)10-20(29)27-8-7-26(11-19(24)28)18-13-30-12-17(21(18)27)25-5-1-2-6-25/h3-4,9,17-18,21H,1-2,5-8,10-13H2,(H2,24,28)/t17-,18+,21+/m0/s1
InChIKeyVYNVVMRHJUOUPM-WAOWUJCRSA-N
XLogP1.40
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
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-[(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
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-[(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-[(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-[(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-[(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-[(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,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-(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1COC[C@@H]2N1CCCC1.
What is the InChIKey of 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?
The InChIKey is VYNVVMRHJUOUPM-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H28Cl2N4O3/c22-15-4-3-14(9-16(15)23)10-20(29)27-8-7-26(11-19(24)28)18-13-30-12-17(21(18)27)25-5-1-2-6-25/h3-4,9,17-18,21H,1-2,5-8,10-13H2,(H2,24,28)/t17-,18+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 455.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167684044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).