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

C23H29N5O2 — CID 118006881

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

5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118006881) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• PubChem CID: 118006881
• Molecular Formula: C23H29N5O2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.23
• IUPAC Name: 5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• SMILES: C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CC(N3CC[C@H](O)C3)C2)O1
• InChI: InChI=1S/C23H29N5O2/c1-16-10-28(22-5-4-17(9-24)23-21(22)3-2-7-25-23)15-20(30-16)14-26-11-18(12-26)27-8-6-19(29)13-27/h2-5,7,16,18-20,29H,6,8,10-15H2,1H3/t16-,19+,20+/m1/s1
• InChIKey: ZCOUBHXUPQATDZ-UXPWSPDFSA-N
• XLogP: 1.45
• TPSA: 75.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118006881) is 5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

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

The canonical SMILES for 5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CC(N3CC[C@H](O)C3)C2)O1.

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

The InChIKey is ZCOUBHXUPQATDZ-UXPWSPDFSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16-10-28(22-5-4-17(9-24)23-21(22)3-2-7-25-23)15-20(30-16)14-26-11-18(12-26)27-8-6-19(29)13-27/h2-5,7,16,18-20,29H,6,8,10-15H2,1H3/t16-,19+,20+/m1/s1.

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

5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).