3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile

C21H20N4O3 — CID 125441982

IUPAC3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(-c2ccc(C(=O)N3CCN4CCNC(=O)[C@H]4C3)cc2)c1
InChIInChI=1S/C21H20N4O3/c22-12-14-1-6-19(26)17(11-14)15-2-4-16(5-3-15)21(28)25-10-9-24-8-7-23-20(27)18(24)13-25/h1-6,11,18,26H,7-10,13H2,(H,23,27)/t18-/m1/s1
InChIKeyGDMNDUOPQHYVQV-GOSISDBHSA-N
MW376.42 g/mol
LogP1.19
Rot. Bonds2

About 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile

3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile (PubChem CID 125441982) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile
PubChem CID125441982
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(-c2ccc(C(=O)N3CCN4CCNC(=O)[C@H]4C3)cc2)c1
InChIInChI=1S/C21H20N4O3/c22-12-14-1-6-19(26)17(11-14)15-2-4-16(5-3-15)21(28)25-10-9-24-8-7-23-20(27)18(24)13-25/h1-6,11,18,26H,7-10,13H2,(H,23,27)/t18-/m1/s1
InChIKeyGDMNDUOPQHYVQV-GOSISDBHSA-N
XLogP1.19
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile with MolForge

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Related Compounds

2-(6-isoquinolin-4-ylnaphthalene-2-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 172672207
(9aR)-2-[2-(methylamino)pyridine-4-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95121807
2-(3-methyl-4-morpholin-4-ylbenzoyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50950838
(9aR)-2-(5-methoxyfuran-2-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95143432
2-(5-methoxyfuran-2-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50980143
4-[4-(azetidin-3-yl)piperazine-1-carbonyl]benzonitrile
CID 66203293
3-[(9aS)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]-4-methylbenzenesulfonamide
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4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494
4-(5-cyano-2-hydroxyphenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 122560531
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile
CID 11357017
(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 125177834

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile (CID 125441982) is 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile is N#Cc1ccc(O)c(-c2ccc(C(=O)N3CCN4CCNC(=O)[C@H]4C3)cc2)c1.
What is the InChIKey of 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile?
The InChIKey is GDMNDUOPQHYVQV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N4O3/c22-12-14-1-6-19(26)17(11-14)15-2-4-16(5-3-15)21(28)25-10-9-24-8-7-23-20(27)18(24)13-25/h1-6,11,18,26H,7-10,13H2,(H,23,27)/t18-/m1/s1.
What are the key properties of 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile?
3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile has a molecular weight of 376.42 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonyl]phenyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 125441982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).