2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C20H28N4O3 — CID 167781665

IUPAC2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESO=C(CN1C[C@@H]2CCCN2C[C@@H]1CO)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H28N4O3/c25-14-18-12-22-8-2-6-17(22)11-23(18)13-19(26)21-15-4-1-5-16(10-15)24-9-3-7-20(24)27/h1,4-5,10,17-18,25H,2-3,6-9,11-14H2,(H,21,26)/t17-,18+/m0/s1
InChIKeyYQCZBXCMVAHLJA-ZWKOTPCHSA-N
MW372.47 g/mol
LogP0.89
Rot. Bonds5

About 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 167781665) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
PubChem CID167781665
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
SMILESO=C(CN1C[C@@H]2CCCN2C[C@@H]1CO)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H28N4O3/c25-14-18-12-22-8-2-6-17(22)11-23(18)13-19(26)21-15-4-1-5-16(10-15)24-9-3-7-20(24)27/h1,4-5,10,17-18,25H,2-3,6-9,11-14H2,(H,21,26)/t17-,18+/m0/s1
InChIKeyYQCZBXCMVAHLJA-ZWKOTPCHSA-N
XLogP0.89
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide with MolForge

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Related Compounds

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2-(2,5-dimethylmorpholin-4-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
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CID 134042025
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CID 55699414
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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 167781665) is 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is O=C(CN1C[C@@H]2CCCN2C[C@@H]1CO)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is YQCZBXCMVAHLJA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N4O3/c25-14-18-12-22-8-2-6-17(22)11-23(18)13-19(26)21-15-4-1-5-16(10-15)24-9-3-7-20(24)27/h1,4-5,10,17-18,25H,2-3,6-9,11-14H2,(H,21,26)/t17-,18+/m0/s1.
What are the key properties of 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?
2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 372.47 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 167781665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).