5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile

C27H30N6 — CID 155206158

IUPAC5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(Cc3cccc4c3CNC4)CCN21
InChIInChI=1S/C27H30N6/c1-19-15-32(26-8-7-20(12-28)27-24(26)6-3-9-30-27)18-23-17-31(10-11-33(19)23)16-22-5-2-4-21-13-29-14-25(21)22/h2-9,19,23,29H,10-11,13-18H2,1H3/t19-,23+/m1/s1
InChIKeyKQVCREHOKPBIML-XXBNENTESA-N
MW438.58 g/mol
LogP3.10
Rot. Bonds3

About 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile

5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (PubChem CID 155206158) has the molecular formula C27H30N6 and a molecular weight of 438.58 g/mol. Its IUPAC name is 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
PubChem CID155206158
Molecular FormulaC27H30N6
Molecular Weight438.58 g/mol
Exact Mass438.25
IUPAC Name5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(Cc3cccc4c3CNC4)CCN21
InChIInChI=1S/C27H30N6/c1-19-15-32(26-8-7-20(12-28)27-24(26)6-3-9-30-27)18-23-17-31(10-11-33(19)23)16-22-5-2-4-21-13-29-14-25(21)22/h2-9,19,23,29H,10-11,13-18H2,1H3/t19-,23+/m1/s1
InChIKeyKQVCREHOKPBIML-XXBNENTESA-N
XLogP3.10
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (CID 155206158) is 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(Cc3cccc4c3CNC4)CCN21.
What is the InChIKey of 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The InChIKey is KQVCREHOKPBIML-XXBNENTESA-N. The full InChI is InChI=1S/C27H30N6/c1-19-15-32(26-8-7-20(12-28)27-24(26)6-3-9-30-27)18-23-17-31(10-11-33(19)23)16-22-5-2-4-21-13-29-14-25(21)22/h2-9,19,23,29H,10-11,13-18H2,1H3/t19-,23+/m1/s1.
What are the key properties of 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile has a molecular weight of 438.58 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-ylmethyl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 155206158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).