5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

C24H29N5O — CID 134249545

IUPAC5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2C[C@H]3CC[C@@H]2CN3)C1
InChIInChI=1S/C24H29N5O/c1-16-9-18(21-7-4-17(10-25)24-22(21)3-2-8-26-24)13-29(12-16)23(30)15-28-14-19-5-6-20(28)11-27-19/h2-4,7-8,16,18-20,27H,5-6,9,11-15H2,1H3/t16-,18+,19-,20-/m1/s1
InChIKeyBTANZPWOTJNETM-GSEOLPGOSA-N
MW403.53 g/mol
LogP2.49
Rot. Bonds3

About 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 134249545) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
PubChem CID134249545
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2C[C@H]3CC[C@@H]2CN3)C1
InChIInChI=1S/C24H29N5O/c1-16-9-18(21-7-4-17(10-25)24-22(21)3-2-8-26-24)13-29(12-16)23(30)15-28-14-19-5-6-20(28)11-27-19/h2-4,7-8,16,18-20,27H,5-6,9,11-15H2,1H3/t16-,18+,19-,20-/m1/s1
InChIKeyBTANZPWOTJNETM-GSEOLPGOSA-N
XLogP2.49
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

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
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
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
5-[(4R,9aS)-4-methyl-8-(1,2,3,4-tetrahydroisoquinolin-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192028
N-(4-cyanophenyl)-2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 155280243
1-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-quinolin-3-ylurea;hydrochloride
CID 44533573
(S)-2-(dimethylamino)-N-((3-((methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)isoquinolin-4-yl)methyl)acetamide
CID 46888759
N-[4-[5-(piperidin-3-ylamino)isoquinolin-7-yl]phenyl]acetamide
CID 156016195
(1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430270

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (CID 134249545) is 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2C[C@H]3CC[C@@H]2CN3)C1.
What is the InChIKey of 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is BTANZPWOTJNETM-GSEOLPGOSA-N. The full InChI is InChI=1S/C24H29N5O/c1-16-9-18(21-7-4-17(10-25)24-22(21)3-2-8-26-24)13-29(12-16)23(30)15-28-14-19-5-6-20(28)11-27-19/h2-4,7-8,16,18-20,27H,5-6,9,11-15H2,1H3/t16-,18+,19-,20-/m1/s1.
What are the key properties of 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 403.53 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-1-[2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 134249545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).