(8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C16H19ClN2O3 — CID 133110749

IUPAC(8S,9aR)-2-[2-(2-chlorophenyl)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)CN1CCc1ccccc1Cl
InChIInChI=1S/C16H19ClN2O3/c17-13-4-2-1-3-11(13)5-7-18-10-15(21)19-8-6-12(20)9-14(19)16(18)22/h1-4,12,14,20H,5-10H2/t12-,14+/m0/s1
InChIKeyVQOPNQLZABXNAI-GXTWGEPZSA-N
MW322.79 g/mol
LogP1.08
Rot. Bonds3

About (8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

(8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 133110749) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is (8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID133110749
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name(8S,9aR)-2-[2-(2-chlorophenyl)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)CN1CCc1ccccc1Cl
InChIInChI=1S/C16H19ClN2O3/c17-13-4-2-1-3-11(13)5-7-18-10-15(21)19-8-6-12(20)9-14(19)16(18)22/h1-4,12,14,20H,5-10H2/t12-,14+/m0/s1
InChIKeyVQOPNQLZABXNAI-GXTWGEPZSA-N
XLogP1.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(8R,9aS)-8-hydroxy-2-(2-pyridin-2-ylsulfanylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 50952228
2-[(2-chlorophenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3775560
(8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 50982758
1-[2-(2-chlorophenyl)ethyl]-2-methylpiperidin-4-ol
CID 155302788
2-[2-(furan-2-yl)ethyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929494
2-[(2-fluorophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929487
1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501653
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
(8R,9aS)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 50976036
1-[2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712089
(8S,9aR)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 133138341

Frequently Asked Questions

What is the IUPAC name of (8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 133110749) is (8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8S,9aR)-2-[2-(2-chlorophenyl)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)CN1CCc1ccccc1Cl.
What is the InChIKey of (8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is VQOPNQLZABXNAI-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c17-13-4-2-1-3-11(13)5-7-18-10-15(21)19-8-6-12(20)9-14(19)16(18)22/h1-4,12,14,20H,5-10H2/t12-,14+/m0/s1.
What are the key properties of (8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
(8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 322.79 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aR)-2-[2-(2-chlorophenyl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 133110749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).