5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile

C30H38N8O — CID 156702807

IUPAC5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile
SMILES[2H]c1ccc2c(N3C[C@H](CN4CCN(c5ncc(N6CC(C)(N)C6)cc5C)CC4)O[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C30H38N8O/c1-21-13-24(38-19-30(3,32)20-38)15-34-29(21)36-11-9-35(10-12-36)17-25-18-37(16-22(2)39-25)27-7-6-23(14-31)28-26(27)5-4-8-33-28/h4-8,13,15,22,25H,9-12,16-20,32H2,1-3H3/t22-,25+/m1/s1/i8D
InChIKeyZTKBLAGVQJAIOR-DNAWBTPBSA-N
MW527.70 g/mol
LogP2.76
Rot. Bonds5

About 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile

5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile (PubChem CID 156702807) has the molecular formula C30H38N8O and a molecular weight of 527.70 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile
PubChem CID156702807
Molecular FormulaC30H38N8O
Molecular Weight527.70 g/mol
Exact Mass527.32
IUPAC Name5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile
SMILES[2H]c1ccc2c(N3C[C@H](CN4CCN(c5ncc(N6CC(C)(N)C6)cc5C)CC4)O[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C30H38N8O/c1-21-13-24(38-19-30(3,32)20-38)15-34-29(21)36-11-9-35(10-12-36)17-25-18-37(16-22(2)39-25)27-7-6-23(14-31)28-26(27)5-4-8-33-28/h4-8,13,15,22,25H,9-12,16-20,32H2,1-3H3/t22-,25+/m1/s1/i8D
InChIKeyZTKBLAGVQJAIOR-DNAWBTPBSA-N
XLogP2.76
TPSA97.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-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-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769
2-deuterio-5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 158946471
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-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
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-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
5-[(2S,6R)-2-[[4-[6-(4-aminopiperidin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 156702824
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242
5-[2-[[4-[2-amino-6-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146276321
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-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146442931

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile?
The IUPAC name of 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile (CID 156702807) is 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile?
The canonical SMILES for 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile is [2H]c1ccc2c(N3C[C@H](CN4CCN(c5ncc(N6CC(C)(N)C6)cc5C)CC4)O[C@H](C)C3)ccc(C#N)c2n1.
What is the InChIKey of 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile?
The InChIKey is ZTKBLAGVQJAIOR-DNAWBTPBSA-N. The full InChI is InChI=1S/C30H38N8O/c1-21-13-24(38-19-30(3,32)20-38)15-34-29(21)36-11-9-35(10-12-36)17-25-18-37(16-22(2)39-25)27-7-6-23(14-31)28-26(27)5-4-8-33-28/h4-8,13,15,22,25H,9-12,16-20,32H2,1-3H3/t22-,25+/m1/s1/i8D.
What are the key properties of 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile?
5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile has a molecular weight of 527.70 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile is sourced from PubChem (CID 156702807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).