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

C30H38N8O2 — CID 162500943

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

5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 162500943) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• PubChem CID: 162500943
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: 5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
• SMILES: COC1CN(c2cccc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)n2)C[C@H]1N
• InChI: InChI=1S/C30H38N8O2/c1-21-16-37(26-9-8-22(15-31)30-24(26)5-4-10-33-30)18-23(40-21)17-35-11-13-36(14-12-35)28-6-3-7-29(34-28)38-19-25(32)27(20-38)39-2/h3-10,21,23,25,27H,11-14,16-20,32H2,1-2H3/t21-,23+,25-,27?/m1/s1
• InChIKey: VWFYWOKGFRTKHX-VCMNGILASA-N
• XLogP: 2.08
• TPSA: 107.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 162500943) is 5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

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

The canonical SMILES for 5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is COC1CN(c2cccc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)n2)C[C@H]1N.

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

The InChIKey is VWFYWOKGFRTKHX-VCMNGILASA-N. The full InChI is InChI=1S/C30H38N8O2/c1-21-16-37(26-9-8-22(15-31)30-24(26)5-4-10-33-30)18-23(40-21)17-35-11-13-36(14-12-35)28-6-3-7-29(34-28)38-19-25(32)27(20-38)39-2/h3-10,21,23,25,27H,11-14,16-20,32H2,1-2H3/t21-,23+,25-,27?/m1/s1.

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

5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 542.69 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,6R)-2-[[4-[6-[(3R)-3-amino-4-methoxypyrrolidin-1-yl]-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 162500943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).