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

C25H32N6O2 — CID 118006792

IUPAC5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCC(=O)N1CCN(C2CN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)C2)CC1
InChIInChI=1S/C25H32N6O2/c1-18-13-31(24-6-5-20(12-26)25-23(24)4-3-7-27-25)17-22(33-18)16-28-14-21(15-28)30-10-8-29(9-11-30)19(2)32/h3-7,18,21-22H,8-11,13-17H2,1-2H3/t18-,22+/m1/s1
InChIKeyQQVJBHZMGSRATI-GCJKJVERSA-N
MW448.57 g/mol
LogP1.55
Rot. Bonds4

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

5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118006792) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118006792
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCC(=O)N1CCN(C2CN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)C2)CC1
InChIInChI=1S/C25H32N6O2/c1-18-13-31(24-6-5-20(12-26)25-23(24)4-3-7-27-25)17-22(33-18)16-28-14-21(15-28)30-10-8-29(9-11-30)19(2)32/h3-7,18,21-22H,8-11,13-17H2,1-2H3/t18-,22+/m1/s1
InChIKeyQQVJBHZMGSRATI-GCJKJVERSA-N
XLogP1.55
TPSA75.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006372
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242
5-[(2R,6S)-2-methyl-6-[(3-piperidin-1-ylazetidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007344
5-[(2S,6R)-2-[[3-[(3S)-3-hydroxypyrrolidin-1-yl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006881
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-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007104
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-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007164
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[(2S,6R)-2-[(4-cyclohexylpiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007161

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118006792) is 5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is CC(=O)N1CCN(C2CN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)C2)CC1.
What is the InChIKey of 5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is QQVJBHZMGSRATI-GCJKJVERSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-18-13-31(24-6-5-20(12-26)25-23(24)4-3-7-27-25)17-22(33-18)16-28-14-21(15-28)30-10-8-29(9-11-30)19(2)32/h3-7,18,21-22H,8-11,13-17H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of 5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 448.57 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).