5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C27H36N6O2 — CID 118006372

IUPAC5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCC(=O)N1CCN(C2CCN(C[C@@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)CC2)CC1
InChIInChI=1S/C27H36N6O2/c1-20-17-33(26-6-5-22(16-28)27-25(26)4-3-9-29-27)19-24(35-20)18-30-10-7-23(8-11-30)32-14-12-31(13-15-32)21(2)34/h3-6,9,20,23-24H,7-8,10-15,17-19H2,1-2H3/t20-,24-/m1/s1
InChIKeyHOZPKKYXFHWGIZ-HYBUGGRVSA-N
MW476.63 g/mol
LogP2.33
Rot. Bonds4

About 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118006372) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118006372
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCC(=O)N1CCN(C2CCN(C[C@@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)CC2)CC1
InChIInChI=1S/C27H36N6O2/c1-20-17-33(26-6-5-22(16-28)27-25(26)4-3-9-29-27)19-24(35-20)18-30-10-7-23(8-11-30)32-14-12-31(13-15-32)21(2)34/h3-6,9,20,23-24H,7-8,10-15,17-19H2,1-2H3/t20-,24-/m1/s1
InChIKeyHOZPKKYXFHWGIZ-HYBUGGRVSA-N
XLogP2.33
TPSA75.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006792
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242
5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007104
5-[(2R,6S)-2-methyl-6-[[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118006635
5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007077
5-[(2S,6R)-2-[(4-cyclohexylpiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007161
5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006477
5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007164
5-[(2R,6S)-2-methyl-6-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007022
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-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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118006372) is 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is CC(=O)N1CCN(C2CCN(C[C@@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)CC2)CC1.
What is the InChIKey of 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is HOZPKKYXFHWGIZ-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-20-17-33(26-6-5-22(16-28)27-25(26)4-3-9-29-27)19-24(35-20)18-30-10-7-23(8-11-30)32-14-12-31(13-15-32)21(2)34/h3-6,9,20,23-24H,7-8,10-15,17-19H2,1-2H3/t20-,24-/m1/s1.
What are the key properties of 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 476.63 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).