2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

C21H30N2O3 — CID 92593447

IUPAC2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESC#CCOc1ccc(CN2C[C@@H]3CCCN3C[C@@H]2CCO)cc1OCC
InChIInChI=1S/C21H30N2O3/c1-3-12-26-20-8-7-17(13-21(20)25-4-2)14-23-16-18-6-5-10-22(18)15-19(23)9-11-24/h1,7-8,13,18-19,24H,4-6,9-12,14-16H2,2H3/t18-,19-/m0/s1
InChIKeyQRETYUFHJBYENH-OALUTQOASA-N
MW358.48 g/mol
LogP2.13
Rot. Bonds8

About 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol

2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (PubChem CID 92593447) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
PubChem CID92593447
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
SMILESC#CCOc1ccc(CN2C[C@@H]3CCCN3C[C@@H]2CCO)cc1OCC
InChIInChI=1S/C21H30N2O3/c1-3-12-26-20-8-7-17(13-21(20)25-4-2)14-23-16-18-6-5-10-22(18)15-19(23)9-11-24/h1,7-8,13,18-19,24H,4-6,9-12,14-16H2,2H3/t18-,19-/m0/s1
InChIKeyQRETYUFHJBYENH-OALUTQOASA-N
XLogP2.13
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The IUPAC name of 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol (CID 92593447) is 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is C#CCOc1ccc(CN2C[C@@H]3CCCN3C[C@@H]2CCO)cc1OCC.
What is the InChIKey of 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
The InChIKey is QRETYUFHJBYENH-OALUTQOASA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-12-26-20-8-7-17(13-21(20)25-4-2)14-23-16-18-6-5-10-22(18)15-19(23)9-11-24/h1,7-8,13,18-19,24H,4-6,9-12,14-16H2,2H3/t18-,19-/m0/s1.
What are the key properties of 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol?
2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol has a molecular weight of 358.48 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol is sourced from PubChem (CID 92593447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).