4-[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]ethyl]-2-methoxy-3-methylbenzonitrile

C27H31N3O4 — CID 90350528

IUPAC4-[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]ethyl]-2-methoxy-3-methylbenzonitrile
SMILESCOc1c(C#N)ccc(CCN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)c1C
InChIInChI=1S/C27H31N3O4/c1-17-19(4-5-20(12-28)26(17)32-3)8-9-29-10-11-30-14-25(33-15-21(30)13-29)22-6-7-23-24(18(22)2)16-34-27(23)31/h4-7,21,25H,8-11,13-16H2,1-3H3/t21-,25-/m0/s1
InChIKeyVQXJKSKHKXIKND-OFVILXPXSA-N
MW461.56 g/mol
LogP3.15
Rot. Bonds5

About 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile

4-[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]ethyl]-2-methoxy-3-methylbenzonitrile (PubChem CID 90350528) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[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]ethyl]-2-methoxy-3-methylbenzonitrile
PubChem CID90350528
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-[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]ethyl]-2-methoxy-3-methylbenzonitrile
SMILESCOc1c(C#N)ccc(CCN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)c1C
InChIInChI=1S/C27H31N3O4/c1-17-19(4-5-20(12-28)26(17)32-3)8-9-29-10-11-30-14-25(33-15-21(30)13-29)22-6-7-23-24(18(22)2)16-34-27(23)31/h4-7,21,25H,8-11,13-16H2,1-3H3/t21-,25-/m0/s1
InChIKeyVQXJKSKHKXIKND-OFVILXPXSA-N
XLogP3.15
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile?
The IUPAC name of 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile (CID 90350528) is 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile.
What is the SMILES notation for 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile?
The canonical SMILES for 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile is COc1c(C#N)ccc(CCN2CCN3C[C@@H](c4ccc5c(c4C)COC5=O)OC[C@@H]3C2)c1C.
What is the InChIKey of 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile?
The InChIKey is VQXJKSKHKXIKND-OFVILXPXSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-19(4-5-20(12-28)26(17)32-3)8-9-29-10-11-30-14-25(33-15-21(30)13-29)22-6-7-23-24(18(22)2)16-34-27(23)31/h4-7,21,25H,8-11,13-16H2,1-3H3/t21-,25-/m0/s1.
What are the key properties of 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile?
4-[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]ethyl]-2-methoxy-3-methylbenzonitrile has a molecular weight of 461.56 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]ethyl]-2-methoxy-3-methylbenzonitrile is sourced from PubChem (CID 90350528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).