5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride

C23H25Cl2N3O — CID 155566383

IUPAC5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride
SMILESCc1ccc(-c2cc([C@@H](O)[C@@H]3CCCCN3)c3ccccc3n2)cc1C#N.Cl.Cl
InChIInChI=1S/C23H23N3O.2ClH/c1-15-9-10-16(12-17(15)14-24)22-13-19(18-6-2-3-7-20(18)26-22)23(27)21-8-4-5-11-25-21;;/h2-3,6-7,9-10,12-13,21,23,25,27H,4-5,8,11H2,1H3;2*1H/t21-,23+;;/m0../s1
InChIKeyBIBXTRGJLOILJZ-WEYMJNKBSA-N
MW430.38 g/mol
LogP5.10
Rot. Bonds3

About 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride

5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride (PubChem CID 155566383) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride.

Molecular Properties

Compound Name5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride
PubChem CID155566383
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride
SMILESCc1ccc(-c2cc([C@@H](O)[C@@H]3CCCCN3)c3ccccc3n2)cc1C#N.Cl.Cl
InChIInChI=1S/C23H23N3O.2ClH/c1-15-9-10-16(12-17(15)14-24)22-13-19(18-6-2-3-7-20(18)26-22)23(27)21-8-4-5-11-25-21;;/h2-3,6-7,9-10,12-13,21,23,25,27H,4-5,8,11H2,1H3;2*1H/t21-,23+;;/m0../s1
InChIKeyBIBXTRGJLOILJZ-WEYMJNKBSA-N
XLogP5.10
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-[2-(4-methoxyphenyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol
CID 53298715
(R)-[(2R)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol;(S)-[(2S)-piperidin-2-yl]-[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]methanol
CID 159870568
[2-(4-methoxyphenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol
CID 78129978
azepan-2-yl-(2-methylquinolin-4-yl)methanol
CID 79235774
2-(4-chlorophenyl)-4-[methoxy(piperidin-2-yl)methyl]quinoline
CID 121481969
(R)-[2-(3-chloro-4-methylphenyl)quinolin-4-yl]-[(6R)-1,2,3,6-tetrahydropyridin-6-yl]methanol
CID 135253923
[2,3-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol
CID 87440153
(2-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 164654197
2-phenyl-4-[(2R)-piperidin-2-yl]quinoline
CID 7144282
(2-methoxy-3,5-dimethylphenyl)-piperidin-2-ylmethanol
CID 82341661
[2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]-(1-tritylpyrrolidin-2-yl)methanol
CID 102189843
2-[azepan-2-yl(hydroxy)methyl]phenol
CID 84686926

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride?
The IUPAC name of 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride (CID 155566383) is 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride.
What is the SMILES notation for 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride?
The canonical SMILES for 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride is Cc1ccc(-c2cc([C@@H](O)[C@@H]3CCCCN3)c3ccccc3n2)cc1C#N.Cl.Cl.
What is the InChIKey of 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride?
The InChIKey is BIBXTRGJLOILJZ-WEYMJNKBSA-N. The full InChI is InChI=1S/C23H23N3O.2ClH/c1-15-9-10-16(12-17(15)14-24)22-13-19(18-6-2-3-7-20(18)26-22)23(27)21-8-4-5-11-25-21;;/h2-3,6-7,9-10,12-13,21,23,25,27H,4-5,8,11H2,1H3;2*1H/t21-,23+;;/m0../s1.
What are the key properties of 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride?
5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride has a molecular weight of 430.38 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]quinolin-2-yl]-2-methylbenzonitrile;dihydrochloride is sourced from PubChem (CID 155566383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).