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

C20H25N5O — CID 118007081

IUPAC5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCNCC2)O1
InChIInChI=1S/C20H25N5O/c1-15-12-25(14-17(26-15)13-24-9-7-22-8-10-24)19-5-4-16(11-21)20-18(19)3-2-6-23-20/h2-6,15,17,22H,7-10,12-14H2,1H3/t15-,17+/m1/s1
InChIKeyRWHMNEDYUYDHOS-WBVHZDCISA-N
MW351.45 g/mol
LogP1.61
Rot. Bonds3

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

5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118007081) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118007081
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCNCC2)O1
InChIInChI=1S/C20H25N5O/c1-15-12-25(14-17(26-15)13-24-9-7-22-8-10-24)19-5-4-16(11-21)20-18(19)3-2-6-23-20/h2-6,15,17,22H,7-10,12-14H2,1H3/t15-,17+/m1/s1
InChIKeyRWHMNEDYUYDHOS-WBVHZDCISA-N
XLogP1.61
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile (CID 118007081) is 5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCNCC2)O1.
What is the InChIKey of 5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is RWHMNEDYUYDHOS-WBVHZDCISA-N. The full InChI is InChI=1S/C20H25N5O/c1-15-12-25(14-17(26-15)13-24-9-7-22-8-10-24)19-5-4-16(11-21)20-18(19)3-2-6-23-20/h2-6,15,17,22H,7-10,12-14H2,1H3/t15-,17+/m1/s1.
What are the key properties of 5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118007081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).