(8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C19H25N3O3 — CID 50978515

IUPAC(8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1CCN1CCCc2ccccc21
InChIInChI=1S/C19H25N3O3/c23-15-7-9-22-17(12-15)19(25)21(13-18(22)24)11-10-20-8-3-5-14-4-1-2-6-16(14)20/h1-2,4,6,15,17,23H,3,5,7-13H2/t15-,17+/m1/s1
InChIKeyXNZVCJWYHIOWJU-WBVHZDCISA-N
MW343.43 g/mol
LogP0.63
Rot. Bonds3

About (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

(8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 50978515) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID50978515
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1CCN1CCCc2ccccc21
InChIInChI=1S/C19H25N3O3/c23-15-7-9-22-17(12-15)19(25)21(13-18(22)24)11-10-20-8-3-5-14-4-1-2-6-16(14)20/h1-2,4,6,15,17,23H,3,5,7-13H2/t15-,17+/m1/s1
InChIKeyXNZVCJWYHIOWJU-WBVHZDCISA-N
XLogP0.63
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

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(8R,9aS)-8-hydroxy-2-[3-(2-methoxyphenyl)propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
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2-[[4-(2,3-dihydroindole-1-carbonyl)phenyl]methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 20907951
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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 50978515) is (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is O=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1CCN1CCCc2ccccc21.
What is the InChIKey of (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is XNZVCJWYHIOWJU-WBVHZDCISA-N. The full InChI is InChI=1S/C19H25N3O3/c23-15-7-9-22-17(12-15)19(25)21(13-18(22)24)11-10-20-8-3-5-14-4-1-2-6-16(14)20/h1-2,4,6,15,17,23H,3,5,7-13H2/t15-,17+/m1/s1.
What are the key properties of (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
(8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 343.43 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 50978515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).