3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid

C27H29FN4O5 — CID 90345279

IUPAC3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid
SMILESCc1c(C2CN3CCN(CC(O)c4ccc5c(c4C)COC5=O)CC3CN2C(=O)O)ccc(F)c1C#N
InChIInChI=1S/C27H29FN4O5/c1-15-18(5-6-23(28)21(15)9-29)24-12-31-8-7-30(10-17(31)11-32(24)27(35)36)13-25(33)19-3-4-20-22(16(19)2)14-37-26(20)34/h3-6,17,24-25,33H,7-8,10-14H2,1-2H3,(H,35,36)
InChIKeyIKFKIOVLAXZMNY-UHFFFAOYSA-N
MW508.55 g/mol
LogP2.74
Rot. Bonds4

About 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid

3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 90345279) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid
PubChem CID90345279
Molecular FormulaC27H29FN4O5
Molecular Weight508.55 g/mol
Exact Mass508.21
IUPAC Name3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid
SMILESCc1c(C2CN3CCN(CC(O)c4ccc5c(c4C)COC5=O)CC3CN2C(=O)O)ccc(F)c1C#N
InChIInChI=1S/C27H29FN4O5/c1-15-18(5-6-23(28)21(15)9-29)24-12-31-8-7-30(10-17(31)11-32(24)27(35)36)13-25(33)19-3-4-20-22(16(19)2)14-37-26(20)34/h3-6,17,24-25,33H,7-8,10-14H2,1-2H3,(H,35,36)
InChIKeyIKFKIOVLAXZMNY-UHFFFAOYSA-N
XLogP2.74
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid (CID 90345279) is 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid is Cc1c(C2CN3CCN(CC(O)c4ccc5c(c4C)COC5=O)CC3CN2C(=O)O)ccc(F)c1C#N.
What is the InChIKey of 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is IKFKIOVLAXZMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-15-18(5-6-23(28)21(15)9-29)24-12-31-8-7-30(10-17(31)11-32(24)27(35)36)13-25(33)19-3-4-20-22(16(19)2)14-37-26(20)34/h3-6,17,24-25,33H,7-8,10-14H2,1-2H3,(H,35,36).
What are the key properties of 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid?
3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 508.55 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 90345279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).