5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile

C25H28N6O — CID 118006773

IUPAC5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ccncc3)CC2)O1
InChIInChI=1S/C25H28N6O/c1-19-16-31(24-5-4-20(15-26)25-23(24)3-2-8-28-25)18-22(32-19)17-29-11-13-30(14-12-29)21-6-9-27-10-7-21/h2-10,19,22H,11-14,16-18H2,1H3/t19-,22+/m1/s1
InChIKeyOYIANONYDQUTCF-KNQAVFIVSA-N
MW428.54 g/mol
LogP2.92
Rot. Bonds4

About 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118006773) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118006773
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ccncc3)CC2)O1
InChIInChI=1S/C25H28N6O/c1-19-16-31(24-5-4-20(15-26)25-23(24)3-2-8-28-25)18-22(32-19)17-29-11-13-30(14-12-29)21-6-9-27-10-7-21/h2-10,19,22H,11-14,16-18H2,1H3/t19-,22+/m1/s1
InChIKeyOYIANONYDQUTCF-KNQAVFIVSA-N
XLogP2.92
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile (CID 118006773) is 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ccncc3)CC2)O1.
What is the InChIKey of 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is OYIANONYDQUTCF-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H28N6O/c1-19-16-31(24-5-4-20(15-26)25-23(24)3-2-8-28-25)18-22(32-19)17-29-11-13-30(14-12-29)21-6-9-27-10-7-21/h2-10,19,22H,11-14,16-18H2,1H3/t19-,22+/m1/s1.
What are the key properties of 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 428.54 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).