5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile

C28H32N6O2 — CID 155206227

IUPAC5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)c3[nH]c(=O)ccc23)CC2CN(c3ccc(C4CNCCO4)cc3)CCN21
InChIInChI=1S/C28H32N6O2/c1-19-16-33(25-8-4-21(14-29)28-24(25)7-9-27(35)31-28)18-23-17-32(11-12-34(19)23)22-5-2-20(3-6-22)26-15-30-10-13-36-26/h2-9,19,23,26,30H,10-13,15-18H2,1H3,(H,31,35)/t19-,23?,26?/m0/s1
InChIKeyJROQOXOMARTFRD-YQFJPLGNSA-N
MW484.60 g/mol
LogP2.46
Rot. Bonds3

About 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile

5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile (PubChem CID 155206227) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
PubChem CID155206227
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)c3[nH]c(=O)ccc23)CC2CN(c3ccc(C4CNCCO4)cc3)CCN21
InChIInChI=1S/C28H32N6O2/c1-19-16-33(25-8-4-21(14-29)28-24(25)7-9-27(35)31-28)18-23-17-32(11-12-34(19)23)22-5-2-20(3-6-22)26-15-30-10-13-36-26/h2-9,19,23,26,30H,10-13,15-18H2,1H3,(H,31,35)/t19-,23?,26?/m0/s1
InChIKeyJROQOXOMARTFRD-YQFJPLGNSA-N
XLogP2.46
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-[2-(8-cyano-2-oxo-1H-quinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-5-methylpyridine-3-carboxylic acid;ethane
CID 155708047
5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
CID 155205990
5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
CID 155708074
CID 174090514
CID 174090514
5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423
5-[4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205766
5-[(4R,9aS)-4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205768
5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile
CID 146275779
5-[4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155206000
5-[(4R,9aS)-4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155191958
1-methyl-4-(4-morpholin-2-ylphenyl)piperazine-2,3-dione
CID 117467423
CID 174036624
CID 174036624

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?
The IUPAC name of 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile (CID 155206227) is 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile is C[C@H]1CN(c2ccc(C#N)c3[nH]c(=O)ccc23)CC2CN(c3ccc(C4CNCCO4)cc3)CCN21.
What is the InChIKey of 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?
The InChIKey is JROQOXOMARTFRD-YQFJPLGNSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-19-16-33(25-8-4-21(14-29)28-24(25)7-9-27(35)31-28)18-23-17-32(11-12-34(19)23)22-5-2-20(3-6-22)26-15-30-10-13-36-26/h2-9,19,23,26,30H,10-13,15-18H2,1H3,(H,31,35)/t19-,23?,26?/m0/s1.
What are the key properties of 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?
5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile has a molecular weight of 484.60 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile is sourced from PubChem (CID 155206227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).