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

C27H30N2O6 — CID 90350464

IUPAC5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C27H30N2O6/c1-15-18(3-5-20-22(15)13-34-26(20)31)24(30)10-28-7-8-29-11-25(33-12-17(29)9-28)19-4-6-21-23(16(19)2)14-35-27(21)32/h3-6,17,24-25,30H,7-14H2,1-2H3/t17-,24-,25-/m0/s1
InChIKeyBRUDITCOYVCTFL-HDBFHEOPSA-N
MW478.55 g/mol
LogP2.44
Rot. Bonds4

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

5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 90350464) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID90350464
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C27H30N2O6/c1-15-18(3-5-20-22(15)13-34-26(20)31)24(30)10-28-7-8-29-11-25(33-12-17(29)9-28)19-4-6-21-23(16(19)2)14-35-27(21)32/h3-6,17,24-25,30H,7-14H2,1-2H3/t17-,24-,25-/m0/s1
InChIKeyBRUDITCOYVCTFL-HDBFHEOPSA-N
XLogP2.44
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one (CID 90350464) is 5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C[C@H]3CO2)ccc2c1COC2=O.
What is the InChIKey of 5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is BRUDITCOYVCTFL-HDBFHEOPSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-15-18(3-5-20-22(15)13-34-26(20)31)24(30)10-28-7-8-29-11-25(33-12-17(29)9-28)19-4-6-21-23(16(19)2)14-35-27(21)32/h3-6,17,24-25,30H,7-14H2,1-2H3/t17-,24-,25-/m0/s1.
What are the key properties of 5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 478.55 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 90350464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).