5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile

C29H31N7O — CID 167286963

IUPAC5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3cc(N4CC5CNCCN5C4=O)ccc3CN21
InChIInChI=1S/C29H31N7O/c1-19-15-33(27-7-5-20(13-30)28-26(27)3-2-8-32-28)17-24-12-22-11-23(6-4-21(22)16-35(19)24)36-18-25-14-31-9-10-34(25)29(36)37/h2-8,11,19,24-25,31H,9-10,12,14-18H2,1H3/t19-,24+,25?/m1/s1
InChIKeyMPJBCIHHPXRJDH-DGACUGMISA-N
MW493.62 g/mol
LogP2.96
Rot. Bonds2

About 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile

5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile (PubChem CID 167286963) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
PubChem CID167286963
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3cc(N4CC5CNCCN5C4=O)ccc3CN21
InChIInChI=1S/C29H31N7O/c1-19-15-33(27-7-5-20(13-30)28-26(27)3-2-8-32-28)17-24-12-22-11-23(6-4-21(22)16-35(19)24)36-18-25-14-31-9-10-34(25)29(36)37/h2-8,11,19,24-25,31H,9-10,12,14-18H2,1H3/t19-,24+,25?/m1/s1
InChIKeyMPJBCIHHPXRJDH-DGACUGMISA-N
XLogP2.96
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile (CID 167286963) is 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2Cc3cc(N4CC5CNCCN5C4=O)ccc3CN21.
What is the InChIKey of 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile?
The InChIKey is MPJBCIHHPXRJDH-DGACUGMISA-N. The full InChI is InChI=1S/C29H31N7O/c1-19-15-33(27-7-5-20(13-30)28-26(27)3-2-8-32-28)17-24-12-22-11-23(6-4-21(22)16-35(19)24)36-18-25-14-31-9-10-34(25)29(36)37/h2-8,11,19,24-25,31H,9-10,12,14-18H2,1H3/t19-,24+,25?/m1/s1.
What are the key properties of 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile?
5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile has a molecular weight of 493.62 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 167286963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).