5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C28H34N6O2 — CID 146276278

IUPAC5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCc1cc(N2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)[C@@H](C)C2)cc(CO)n1
InChIInChI=1S/C28H34N6O2/c1-19-11-24(12-23(18-35)31-19)33-10-9-32(20(2)14-33)16-25-17-34(15-21(3)36-25)27-7-6-22(13-29)28-26(27)5-4-8-30-28/h4-8,11-12,20-21,25,35H,9-10,14-18H2,1-3H3/t20-,21+,25-/m0/s1
InChIKeyOYXKWXNDZGBXMY-BKSPAHHJSA-N
MW486.62 g/mol
LogP3.11
Rot. Bonds5

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

5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 146276278) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID146276278
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCc1cc(N2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)[C@@H](C)C2)cc(CO)n1
InChIInChI=1S/C28H34N6O2/c1-19-11-24(12-23(18-35)31-19)33-10-9-32(20(2)14-33)16-25-17-34(15-21(3)36-25)27-7-6-22(13-29)28-26(27)5-4-8-30-28/h4-8,11-12,20-21,25,35H,9-10,14-18H2,1-3H3/t20-,21+,25-/m0/s1
InChIKeyOYXKWXNDZGBXMY-BKSPAHHJSA-N
XLogP3.11
TPSA88.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

5-[2-[[4-[2-amino-6-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146276321
5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 161135910
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
5-[(2R,6R)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006494
5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118005811
5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007164
5-[(2R,6R)-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007232
5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007077
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,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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 146276278) is 5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is Cc1cc(N2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)[C@@H](C)C2)cc(CO)n1.
What is the InChIKey of 5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is OYXKWXNDZGBXMY-BKSPAHHJSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-19-11-24(12-23(18-35)31-19)33-10-9-32(20(2)14-33)16-25-17-34(15-21(3)36-25)27-7-6-22(13-29)28-26(27)5-4-8-30-28/h4-8,11-12,20-21,25,35H,9-10,14-18H2,1-3H3/t20-,21+,25-/m0/s1.
What are the key properties of 5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 486.62 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2-[[(2S)-4-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-methylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 146276278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).