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

C28H33N5O2 — CID 161135910

IUPAC5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCc1cc(CC2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)C2)cc(CO)n1
InChIInChI=1S/C28H33N5O2/c1-19-10-22(12-24(18-34)31-19)11-21-7-9-32(15-21)16-25-17-33(14-20(2)35-25)27-6-5-23(13-29)28-26(27)4-3-8-30-28/h3-6,8,10,12,20-21,25,34H,7,9,11,14-18H2,1-2H3/t20-,21?,25+/m1/s1
InChIKeyUMUGCZZAVAAQOM-JQACKWFESA-N
MW471.61 g/mol
LogP3.46
Rot. Bonds6

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

5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 161135910) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID161135910
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESCc1cc(CC2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)C2)cc(CO)n1
InChIInChI=1S/C28H33N5O2/c1-19-10-22(12-24(18-34)31-19)11-21-7-9-32(15-21)16-25-17-33(14-20(2)35-25)27-6-5-23(13-29)28-26(27)4-3-8-30-28/h3-6,8,10,12,20-21,25,34H,7,9,11,14-18H2,1-2H3/t20-,21?,25+/m1/s1
InChIKeyUMUGCZZAVAAQOM-JQACKWFESA-N
XLogP3.46
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 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) is 5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is Cc1cc(CC2CCN(C[C@H]3CN(c4ccc(C#N)c5ncccc45)C[C@@H](C)O3)C2)cc(CO)n1.
What is the InChIKey of 5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is UMUGCZZAVAAQOM-JQACKWFESA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19-10-22(12-24(18-34)31-19)11-21-7-9-32(15-21)16-25-17-33(14-20(2)35-25)27-6-5-23(13-29)28-26(27)4-3-8-30-28/h3-6,8,10,12,20-21,25,34H,7,9,11,14-18H2,1-2H3/t20-,21?,25+/m1/s1.
What are the key properties of 5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 471.61 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2-[[3-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 161135910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).