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

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Related Compounds

CID 4046
CID 4046
CID 65329
CID 65329
CID 40692
CID 40692
CID 456309
CID 456309
CID 224644
CID 224644
CID 432290
CID 432290
CID 3000516
CID 3000516
CID 441362
CID 441362
CID 3000506
CID 3000506
CID 3246043
CID 3246043
CID 18660697
CID 18660697
CID 46232358
CID 46232358

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).