(8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C17H19N3O3 — CID 50982758

IUPAC(8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1Cc1cc2ccccc2[nH]1
InChIInChI=1S/C17H19N3O3/c21-13-5-6-20-15(8-13)17(23)19(10-16(20)22)9-12-7-11-3-1-2-4-14(11)18-12/h1-4,7,13,15,18,21H,5-6,8-10H2/t13-,15+/m1/s1
InChIKeyVXKOYUXYWAWFMO-HIFRSBDPSA-N
MW313.36 g/mol
LogP0.86
Rot. Bonds2

About (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

(8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 50982758) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID50982758
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESO=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1Cc1cc2ccccc2[nH]1
InChIInChI=1S/C17H19N3O3/c21-13-5-6-20-15(8-13)17(23)19(10-16(20)22)9-12-7-11-3-1-2-4-14(11)18-12/h1-4,7,13,15,18,21H,5-6,8-10H2/t13-,15+/m1/s1
InChIKeyVXKOYUXYWAWFMO-HIFRSBDPSA-N
XLogP0.86
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (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) is (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-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)CN1Cc1cc2ccccc2[nH]1.
What is the InChIKey of (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is VXKOYUXYWAWFMO-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-13-5-6-20-15(8-13)17(23)19(10-16(20)22)9-12-7-11-3-1-2-4-14(11)18-12/h1-4,7,13,15,18,21H,5-6,8-10H2/t13-,15+/m1/s1.
What are the key properties of (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
(8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 313.36 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-8-hydroxy-2-(1H-indol-2-ylmethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 50982758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).