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

C22H29N5O — CID 118005811

IUPAC5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCN(C)[C@@H](C)C2)O1
InChIInChI=1S/C22H29N5O/c1-16-12-26(10-9-25(16)3)14-19-15-27(13-17(2)28-19)21-7-6-18(11-23)22-20(21)5-4-8-24-22/h4-8,16-17,19H,9-10,12-15H2,1-3H3/t16-,17+,19+/m0/s1
InChIKeyOVFWPDRJYCMLAM-YQVWRLOYSA-N
MW379.51 g/mol
LogP2.34
Rot. Bonds3

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

5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118005811) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118005811
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCN(C)[C@@H](C)C2)O1
InChIInChI=1S/C22H29N5O/c1-16-12-26(10-9-25(16)3)14-19-15-27(13-17(2)28-19)21-7-6-18(11-23)22-20(21)5-4-8-24-22/h4-8,16-17,19H,9-10,12-15H2,1-3H3/t16-,17+,19+/m0/s1
InChIKeyOVFWPDRJYCMLAM-YQVWRLOYSA-N
XLogP2.34
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976
5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007164
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[(2R,6S)-2-methyl-6-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007022
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242
5-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769
5-[(2S,6R)-2-[(4-cyclohexylpiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007161
5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007077
5-[(2R,6S)-2-methyl-6-[(3-piperidin-1-ylazetidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007344
5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007104

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118005811) is 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCN(C)[C@@H](C)C2)O1.
What is the InChIKey of 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is OVFWPDRJYCMLAM-YQVWRLOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16-12-26(10-9-25(16)3)14-19-15-27(13-17(2)28-19)21-7-6-18(11-23)22-20(21)5-4-8-24-22/h4-8,16-17,19H,9-10,12-15H2,1-3H3/t16-,17+,19+/m0/s1.
What are the key properties of 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 379.51 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118005811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).