[(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone

C17H23N3O2 — CID 97458340

IUPAC[(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESC=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CCN2C1
InChIInChI=1S/C17H23N3O2/c1-3-8-22-16-9-15-11-20(7-6-19(15)12-16)17(21)14-5-4-13(2)18-10-14/h3-5,10,15-16H,1,6-9,11-12H2,2H3/t15-,16+/m0/s1
InChIKeyUYMOSHFWIRMOJC-JKSUJKDBSA-N
MW301.39 g/mol
LogP1.49
Rot. Bonds4

About [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone

[(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 97458340) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID97458340
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESC=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CCN2C1
InChIInChI=1S/C17H23N3O2/c1-3-8-22-16-9-15-11-20(7-6-19(15)12-16)17(21)14-5-4-13(2)18-10-14/h3-5,10,15-16H,1,6-9,11-12H2,2H3/t15-,16+/m0/s1
InChIKeyUYMOSHFWIRMOJC-JKSUJKDBSA-N
XLogP1.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone (CID 97458340) is [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone is C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CCN2C1.
What is the InChIKey of [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is UYMOSHFWIRMOJC-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-8-22-16-9-15-11-20(7-6-19(15)12-16)17(21)14-5-4-13(2)18-10-14/h3-5,10,15-16H,1,6-9,11-12H2,2H3/t15-,16+/m0/s1.
What are the key properties of [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone?
[(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 301.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 97458340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).