2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide

C26H37N3O — CID 71017966

IUPAC2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide
SMILESCC1C2CCCN2CCN1CC(=O)NC12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C26H37N3O/c1-19-23-8-5-9-28(23)10-11-29(19)17-24(30)27-26-15-20-12-21(16-26)14-25(13-20,18-26)22-6-3-2-4-7-22/h2-4,6-7,19-21,23H,5,8-18H2,1H3,(H,27,30)
InChIKeyUBALTDHUYZVZPE-UHFFFAOYSA-N
MW407.60 g/mol
LogP3.56
Rot. Bonds4

About 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide

2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide (PubChem CID 71017966) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide.

Molecular Properties

Compound Name2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide
PubChem CID71017966
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide
SMILESCC1C2CCCN2CCN1CC(=O)NC12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C26H37N3O/c1-19-23-8-5-9-28(23)10-11-29(19)17-24(30)27-26-15-20-12-21(16-26)14-25(13-20,18-26)22-6-3-2-4-7-22/h2-4,6-7,19-21,23H,5,8-18H2,1H3,(H,27,30)
InChIKeyUBALTDHUYZVZPE-UHFFFAOYSA-N
XLogP3.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide?
The IUPAC name of 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide (CID 71017966) is 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide.
What is the SMILES notation for 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide?
The canonical SMILES for 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide is CC1C2CCCN2CCN1CC(=O)NC12CC3CC(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide?
The InChIKey is UBALTDHUYZVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-19-23-8-5-9-28(23)10-11-29(19)17-24(30)27-26-15-20-12-21(16-26)14-25(13-20,18-26)22-6-3-2-4-7-22/h2-4,6-7,19-21,23H,5,8-18H2,1H3,(H,27,30).
What are the key properties of 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide?
2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide has a molecular weight of 407.60 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide is sourced from PubChem (CID 71017966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).