5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile

C25H33N5O — CID 158441485

IUPAC5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)[C@H](C)N2CCN(C)CC2)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C25H33N5O/c1-18-13-20(14-24(31)19(2)29-11-9-28(3)10-12-29)17-30(16-18)23-7-6-21(15-26)25-22(23)5-4-8-27-25/h4-8,18-20H,9-14,16-17H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeyLYYLKODASUUBRM-UFYCRDLUSA-N
MW419.57 g/mol
LogP3.16
Rot. Bonds5

About 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile

5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile (PubChem CID 158441485) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
PubChem CID158441485
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
SMILESC[C@H]1C[C@@H](CC(=O)[C@H](C)N2CCN(C)CC2)CN(c2ccc(C#N)c3ncccc23)C1
InChIInChI=1S/C25H33N5O/c1-18-13-20(14-24(31)19(2)29-11-9-28(3)10-12-29)17-30(16-18)23-7-6-21(15-26)25-22(23)5-4-8-27-25/h4-8,18-20H,9-14,16-17H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeyLYYLKODASUUBRM-UFYCRDLUSA-N
XLogP3.16
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S,5S)-3-methyl-5-[(3R)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile
CID 158441484
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
CID 121411608
3-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]butanamide
CID 121411574
5-[(3S,5R)-3-methyl-5-(methylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 121411610
2-[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]acetamide
CID 121411666
8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile
CID 161437203
5-[(5R)-3-methyl-5-(1-pyridin-2-ylethylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 118026028
(2S)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 121411655
(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3-phenylpropanamide
CID 121411692
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
(3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
CID 152826442

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile (CID 158441485) is 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile is C[C@H]1C[C@@H](CC(=O)[C@H](C)N2CCN(C)CC2)CN(c2ccc(C#N)c3ncccc23)C1.
What is the InChIKey of 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile?
The InChIKey is LYYLKODASUUBRM-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H33N5O/c1-18-13-20(14-24(31)19(2)29-11-9-28(3)10-12-29)17-30(16-18)23-7-6-21(15-26)25-22(23)5-4-8-27-25/h4-8,18-20H,9-14,16-17H2,1-3H3/t18-,19-,20-/m0/s1.
What are the key properties of 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile?
5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 419.57 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3-methyl-5-[(3S)-3-(4-methylpiperazin-1-yl)-2-oxobutyl]piperidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 158441485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).