5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile

C25H30N4O — CID 134229300

IUPAC5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2C3CC2CN(C)C3)C1
InChIInChI=1S/C25H30N4O/c1-16-8-18(21-6-5-17(11-26)25-22(21)4-3-7-27-25)15-29(12-16)24(30)10-23-19-9-20(23)14-28(2)13-19/h3-7,16,18-20,23H,8-10,12-15H2,1-2H3/t16-,18+,19?,20?,23?/m1/s1
InChIKeyIKEYHDWLJQLYRM-FKXRAVRNSA-N
MW402.54 g/mol
LogP3.65
Rot. Bonds3

About 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile

5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 134229300) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
PubChem CID134229300
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2C3CC2CN(C)C3)C1
InChIInChI=1S/C25H30N4O/c1-16-8-18(21-6-5-17(11-26)25-22(21)4-3-7-27-25)15-29(12-16)24(30)10-23-19-9-20(23)14-28(2)13-19/h3-7,16,18-20,23H,8-10,12-15H2,1-2H3/t16-,18+,19?,20?,23?/m1/s1
InChIKeyIKEYHDWLJQLYRM-FKXRAVRNSA-N
XLogP3.65
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

trans-N-(4-(2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)cyclohexyl)-4-quinolinecarboxamide
CID 5311096
(4aR,10bR)-4,10b-Dimethyl-8-((E)-2-quinolin-3-yl-vinyl)-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one
CID 10022795
SB 277011 Hydrochloride
CID 24845776
5-[(3R,5R)-5-methyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
CID 134229173
5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
CID 134229210
1-[(3R,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 134229340
5-[(3S,5R)-1-[2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
CID 134237231
(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methyl-N-(1-methylpiperidin-4-yl)piperidine-1-carboxamide
CID 134237255
4-[4-(4-Quinolin-5-ylbutanoyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 162660374
1-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)piperazin-1-yl]-4-quinolin-5-ylbutan-1-one
CID 162666311
1-(4-Pyridin-4-ylpiperazin-1-yl)-4-quinolin-5-ylbutan-1-one
CID 162668867
1-[4-(3-Fluoro-4-pyridinyl)piperazin-1-yl]-4-quinolin-5-ylbutan-1-one
CID 162670151

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (CID 134229300) is 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2C3CC2CN(C)C3)C1.
What is the InChIKey of 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is IKEYHDWLJQLYRM-FKXRAVRNSA-N. The full InChI is InChI=1S/C25H30N4O/c1-16-8-18(21-6-5-17(11-26)25-22(21)4-3-7-27-25)15-29(12-16)24(30)10-23-19-9-20(23)14-28(2)13-19/h3-7,16,18-20,23H,8-10,12-15H2,1-2H3/t16-,18+,19?,20?,23?/m1/s1.
What are the key properties of 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 402.54 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-5-methyl-1-[2-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 134229300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).