5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile

C21H26N4O — CID 118007164

IUPAC5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CCN(C[C@H]2CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)O2)C1
InChIInChI=1S/C21H26N4O/c1-15-7-9-24(11-15)13-18-14-25(12-16(2)26-18)20-6-5-17(10-22)21-19(20)4-3-8-23-21/h3-6,8,15-16,18H,7,9,11-14H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyVGDQGCFQSSWAQL-NUJGCVRESA-N
MW350.47 g/mol
LogP3.04
Rot. Bonds3

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

5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118007164) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118007164
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CCN(C[C@H]2CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)O2)C1
InChIInChI=1S/C21H26N4O/c1-15-7-9-24(11-15)13-18-14-25(12-16(2)26-18)20-6-5-17(10-22)21-19(20)4-3-8-23-21/h3-6,8,15-16,18H,7,9,11-14H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyVGDQGCFQSSWAQL-NUJGCVRESA-N
XLogP3.04
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (CID 118007164) is 5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CCN(C[C@H]2CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)O2)C1.
What is the InChIKey of 5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is VGDQGCFQSSWAQL-NUJGCVRESA-N. The full InChI is InChI=1S/C21H26N4O/c1-15-7-9-24(11-15)13-18-14-25(12-16(2)26-18)20-6-5-17(10-22)21-19(20)4-3-8-23-21/h3-6,8,15-16,18H,7,9,11-14H2,1-2H3/t15-,16-,18+/m1/s1.
What are the key properties of 5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 350.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118007164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).