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

C33H39N5O2 — CID 118006477

IUPAC5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCC(C3CCN(C(=O)c4ccccc4)CC3)CC2)O1
InChIInChI=1S/C33H39N5O2/c1-24-21-38(31-10-9-28(20-34)32-30(31)8-5-15-35-32)23-29(40-24)22-36-16-11-25(12-17-36)26-13-18-37(19-14-26)33(39)27-6-3-2-4-7-27/h2-10,15,24-26,29H,11-14,16-19,21-23H2,1H3/t24-,29+/m1/s1
InChIKeyQMROBLTZYUPCNR-GIGWZHCTSA-N
MW537.71 g/mol
LogP4.96
Rot. Bonds5

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

5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118006477) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118006477
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Name5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCC(C3CCN(C(=O)c4ccccc4)CC3)CC2)O1
InChIInChI=1S/C33H39N5O2/c1-24-21-38(31-10-9-28(20-34)32-30(31)8-5-15-35-32)23-29(40-24)22-36-16-11-25(12-17-36)26-13-18-37(19-14-26)33(39)27-6-3-2-4-7-27/h2-10,15,24-26,29H,11-14,16-19,21-23H2,1H3/t24-,29+/m1/s1
InChIKeyQMROBLTZYUPCNR-GIGWZHCTSA-N
XLogP4.96
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R,6S)-2-methyl-6-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007022
5-[(2S,6R)-2-[(4-cyclohexylpiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007161
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242
5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007077
5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006372
5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007164
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,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,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-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118006477) is 5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCC(C3CCN(C(=O)c4ccccc4)CC3)CC2)O1.
What is the InChIKey of 5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is QMROBLTZYUPCNR-GIGWZHCTSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-24-21-38(31-10-9-28(20-34)32-30(31)8-5-15-35-32)23-29(40-24)22-36-16-11-25(12-17-36)26-13-18-37(19-14-26)33(39)27-6-3-2-4-7-27/h2-10,15,24-26,29H,11-14,16-19,21-23H2,1H3/t24-,29+/m1/s1.
What are the key properties of 5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 537.71 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2-[[4-(1-benzoylpiperidin-4-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).