(2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate

C26H23F3N4O4 — CID 87783468

IUPAC(2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc2c(c1)CC[C@@H]1CN(Cc3cccnc3-c3ccc(=O)[nH]c3)CCN21
InChIInChI=1S/C26H23F3N4O4/c27-26(28,29)25(36)37-24(35)17-4-7-21-16(12-17)3-6-20-15-32(10-11-33(20)21)14-19-2-1-9-30-23(19)18-5-8-22(34)31-13-18/h1-2,4-5,7-9,12-13,20H,3,6,10-11,14-15H2,(H,31,34)/t20-/m1/s1
InChIKeySJPMMCMIUYTDCV-HXUWFJFHSA-N
MW512.49 g/mol
LogP3.32
Rot. Bonds4

About (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate

(2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate (PubChem CID 87783468) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate
PubChem CID87783468
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC Name(2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc2c(c1)CC[C@@H]1CN(Cc3cccnc3-c3ccc(=O)[nH]c3)CCN21
InChIInChI=1S/C26H23F3N4O4/c27-26(28,29)25(36)37-24(35)17-4-7-21-16(12-17)3-6-20-15-32(10-11-33(20)21)14-19-2-1-9-30-23(19)18-5-8-22(34)31-13-18/h1-2,4-5,7-9,12-13,20H,3,6,10-11,14-15H2,(H,31,34)/t20-/m1/s1
InChIKeySJPMMCMIUYTDCV-HXUWFJFHSA-N
XLogP3.32
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate (CID 87783468) is (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate is O=C(OC(=O)C(F)(F)F)c1ccc2c(c1)CC[C@@H]1CN(Cc3cccnc3-c3ccc(=O)[nH]c3)CCN21.
What is the InChIKey of (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate?
The InChIKey is SJPMMCMIUYTDCV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c27-26(28,29)25(36)37-24(35)17-4-7-21-16(12-17)3-6-20-15-32(10-11-33(20)21)14-19-2-1-9-30-23(19)18-5-8-22(34)31-13-18/h1-2,4-5,7-9,12-13,20H,3,6,10-11,14-15H2,(H,31,34)/t20-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate?
(2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate has a molecular weight of 512.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (4aR)-3-[[2-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylate is sourced from PubChem (CID 87783468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).