(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one

C17H22N6O — CID 124838639

IUPAC(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESO=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C17H22N6O/c24-17(22-10-9-21-8-4-7-15(21)12-22)16(23-13-18-19-20-23)11-14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2/t15-,16+/m0/s1
InChIKeyGPDOHJSEEADGFS-JKSUJKDBSA-N
MW326.40 g/mol
LogP0.76
Rot. Bonds4

About (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one

(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one (PubChem CID 124838639) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
PubChem CID124838639
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESO=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C17H22N6O/c24-17(22-10-9-21-8-4-7-15(21)12-22)16(23-13-18-19-20-23)11-14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2/t15-,16+/m0/s1
InChIKeyGPDOHJSEEADGFS-JKSUJKDBSA-N
XLogP0.76
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one (CID 124838639) is (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one is O=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCN2CCC[C@H]2C1.
What is the InChIKey of (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The InChIKey is GPDOHJSEEADGFS-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22N6O/c24-17(22-10-9-21-8-4-7-15(21)12-22)16(23-13-18-19-20-23)11-14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2/t15-,16+/m0/s1.
What are the key properties of (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one has a molecular weight of 326.40 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 124838639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).