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

C25H27ClN6 — CID 166009313

IUPAC5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESCc1nc(Cl)ccc1CN1CCN2[C@@H](C1)CN(c1ccc(C#N)c3ncccc13)C[C@H]2C
InChIInChI=1S/C25H27ClN6/c1-17-13-31(23-7-5-19(12-27)25-22(23)4-3-9-28-25)16-21-15-30(10-11-32(17)21)14-20-6-8-24(26)29-18(20)2/h3-9,17,21H,10-11,13-16H2,1-2H3/t17-,21+/m1/s1
InChIKeyUQKPYABDGLMEPR-UTKZUKDTSA-N
MW446.99 g/mol
LogP3.86
Rot. Bonds3

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

5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (PubChem CID 166009313) has the molecular formula C25H27ClN6 and a molecular weight of 446.99 g/mol. Its IUPAC name is 5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-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-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
PubChem CID166009313
Molecular FormulaC25H27ClN6
Molecular Weight446.99 g/mol
Exact Mass446.20
IUPAC Name5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESCc1nc(Cl)ccc1CN1CCN2[C@@H](C1)CN(c1ccc(C#N)c3ncccc13)C[C@H]2C
InChIInChI=1S/C25H27ClN6/c1-17-13-31(23-7-5-19(12-27)25-22(23)4-3-9-28-25)16-21-15-30(10-11-32(17)21)14-20-6-8-24(26)29-18(20)2/h3-9,17,21H,10-11,13-16H2,1-2H3/t17-,21+/m1/s1
InChIKeyUQKPYABDGLMEPR-UTKZUKDTSA-N
XLogP3.86
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-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-[(6-chloro-2-methyl-3-pyridinyl)methyl]-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-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (CID 166009313) is 5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-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-[(6-chloro-2-methyl-3-pyridinyl)methyl]-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-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is Cc1nc(Cl)ccc1CN1CCN2[C@@H](C1)CN(c1ccc(C#N)c3ncccc13)C[C@H]2C.
What is the InChIKey of 5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The InChIKey is UQKPYABDGLMEPR-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H27ClN6/c1-17-13-31(23-7-5-19(12-27)25-22(23)4-3-9-28-25)16-21-15-30(10-11-32(17)21)14-20-6-8-24(26)29-18(20)2/h3-9,17,21H,10-11,13-16H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of 5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-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 446.99 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-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 166009313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).