5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C26H31N7O — CID 146276300

About 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 146276300) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• PubChem CID: 146276300
• Molecular Formula: C26H31N7O
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.26
• IUPAC Name: 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• SMILES: C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN[C@H]2CCCN(c3ccnc(N)c3)C2)O1
• InChI: InChI=1S/C26H31N7O/c1-18-15-33(24-7-6-19(13-27)26-23(24)5-2-9-30-26)17-22(34-18)14-31-20-4-3-11-32(16-20)21-8-10-29-25(28)12-21/h2,5-10,12,18,20,22,31H,3-4,11,14-17H2,1H3,(H2,28,29)/t18-,20+,22+/m1/s1
• InChIKey: RGEDMSQCEMYQDH-CBQOVEMMSA-N
• XLogP: 2.94
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 146276300) is 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN[C@H]2CCCN(c3ccnc(N)c3)C2)O1.

What is the InChIKey of 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

The InChIKey is RGEDMSQCEMYQDH-CBQOVEMMSA-N. The full InChI is InChI=1S/C26H31N7O/c1-18-15-33(24-7-6-19(13-27)26-23(24)5-2-9-30-26)17-22(34-18)14-31-20-4-3-11-32(16-20)21-8-10-29-25(28)12-21/h2,5-10,12,18,20,22,31H,3-4,11,14-17H2,1H3,(H2,28,29)/t18-,20+,22+/m1/s1.

What are the key properties of 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?

5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 457.58 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,6R)-2-[[[(3S)-1-(2-amino-4-pyridinyl)piperidin-3-yl]amino]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 146276300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).