(3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione

C18H22N2O3 — CID 162811030

IUPAC(3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
SMILESC=CCO[C@H]1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]2C1
InChIInChI=1S/C18H22N2O3/c1-2-10-23-14-8-9-20-16(12-14)17(21)19-15(18(20)22)11-13-6-4-3-5-7-13/h2-7,14-16H,1,8-12H2,(H,19,21)/t14-,15+,16-/m0/s1
InChIKeyYDQOOGCTBMLUEA-XHSDSOJGSA-N
MW314.38 g/mol
LogP1.29
Rot. Bonds5

About (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione

(3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 162811030) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
PubChem CID162811030
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
SMILESC=CCO[C@H]1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]2C1
InChIInChI=1S/C18H22N2O3/c1-2-10-23-14-8-9-20-16(12-14)17(21)19-15(18(20)22)11-13-6-4-3-5-7-13/h2-7,14-16H,1,8-12H2,(H,19,21)/t14-,15+,16-/m0/s1
InChIKeyYDQOOGCTBMLUEA-XHSDSOJGSA-N
XLogP1.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3S,8S,9aR)-8-hydroxy-3-[(4-methoxyphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 139825979
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CID 10240433

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione (CID 162811030) is (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione is C=CCO[C@H]1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]2C1.
What is the InChIKey of (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is YDQOOGCTBMLUEA-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-10-23-14-8-9-20-16(12-14)17(21)19-15(18(20)22)11-13-6-4-3-5-7-13/h2-7,14-16H,1,8-12H2,(H,19,21)/t14-,15+,16-/m0/s1.
What are the key properties of (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
(3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 314.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9aS)-3-benzyl-8-prop-2-enoxy-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 162811030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).