(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride

C28H33ClN2O6 — CID 158471800

IUPAC(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride
SMILESCc1c([C@@H]2CN3CCN(CC(O)c4ccc5c(c4)C[C@H](C)OC5=O)C[C@H]3CO2)ccc2c1COC2=O.Cl
InChIInChI=1S/C28H32N2O6.ClH/c1-16-9-19-10-18(3-4-22(19)28(33)36-16)25(31)12-29-7-8-30-13-26(34-14-20(30)11-29)21-5-6-23-24(17(21)2)15-35-27(23)32;/h3-6,10,16,20,25-26,31H,7-9,11-15H2,1-2H3;1H/t16-,20-,25?,26-;/m0./s1
InChIKeyXWWJOFLIJCWBQU-OFNWNPRPSA-N
MW529.03 g/mol
LogP2.98
Rot. Bonds4

About (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride

(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride (PubChem CID 158471800) has the molecular formula C28H33ClN2O6 and a molecular weight of 529.03 g/mol. Its IUPAC name is (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride.

Molecular Properties

Compound Name(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride
PubChem CID158471800
Molecular FormulaC28H33ClN2O6
Molecular Weight529.03 g/mol
Exact Mass528.20
IUPAC Name(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride
SMILESCc1c([C@@H]2CN3CCN(CC(O)c4ccc5c(c4)C[C@H](C)OC5=O)C[C@H]3CO2)ccc2c1COC2=O.Cl
InChIInChI=1S/C28H32N2O6.ClH/c1-16-9-19-10-18(3-4-22(19)28(33)36-16)25(31)12-29-7-8-30-13-26(34-14-20(30)11-29)21-5-6-23-24(17(21)2)15-35-27(23)32;/h3-6,10,16,20,25-26,31H,7-9,11-15H2,1-2H3;1H/t16-,20-,25?,26-;/m0./s1
InChIKeyXWWJOFLIJCWBQU-OFNWNPRPSA-N
XLogP2.98
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.03
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride?
The IUPAC name of (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride (CID 158471800) is (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride.
What is the SMILES notation for (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride?
The canonical SMILES for (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride is Cc1c([C@@H]2CN3CCN(CC(O)c4ccc5c(c4)C[C@H](C)OC5=O)C[C@H]3CO2)ccc2c1COC2=O.Cl.
What is the InChIKey of (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride?
The InChIKey is XWWJOFLIJCWBQU-OFNWNPRPSA-N. The full InChI is InChI=1S/C28H32N2O6.ClH/c1-16-9-19-10-18(3-4-22(19)28(33)36-16)25(31)12-29-7-8-30-13-26(34-14-20(30)11-29)21-5-6-23-24(17(21)2)15-35-27(23)32;/h3-6,10,16,20,25-26,31H,7-9,11-15H2,1-2H3;1H/t16-,20-,25?,26-;/m0./s1.
What are the key properties of (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride?
(3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride has a molecular weight of 529.03 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride is sourced from PubChem (CID 158471800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).