3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride

C27H31ClN4O3 — CID 44535196

IUPAC3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5[nH]c4=O)CC3)c2c1.Cl
InChIInChI=1S/C27H30N4O3.ClH/c1-34-21-6-7-25-23(15-21)22(8-11-28-25)26(32)17-31-12-9-20(10-13-31)29-16-19-14-18-4-2-3-5-24(18)30-27(19)33;/h2-8,11,14-15,20,26,29,32H,9-10,12-13,16-17H2,1H3,(H,30,33);1H/t26-;/m0./s1
InChIKeyQNPQBYYDEQPRDL-SNYZSRNZSA-N
MW495.02 g/mol
LogP3.79
Rot. Bonds7

About 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride

3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride (PubChem CID 44535196) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride
PubChem CID44535196
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5[nH]c4=O)CC3)c2c1.Cl
InChIInChI=1S/C27H30N4O3.ClH/c1-34-21-6-7-25-23(15-21)22(8-11-28-25)26(32)17-31-12-9-20(10-13-31)29-16-19-14-18-4-2-3-5-24(18)30-27(19)33;/h2-8,11,14-15,20,26,29,32H,9-10,12-13,16-17H2,1H3,(H,30,33);1H/t26-;/m0./s1
InChIKeyQNPQBYYDEQPRDL-SNYZSRNZSA-N
XLogP3.79
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Quinine
CID 3034034
Quinidine
CID 441074
Hydroquinidine
CID 91503
Quinine Hydrochloride
CID 91558
(-)-Dihydroquinine
CID 121515
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
Quinine Bisulfate
CID 11949689
Hydroquinidine hydrochloride
CID 16211709
Quinine hydrochloride dihydrate
CID 16211283
Ethylhydrocupreine hydrochloride
CID 16219340
(1R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol hydrochloride hydrate
CID 16219919
Quininesulfatesaltmonohydrate
CID 25092826

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride (CID 44535196) is 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5[nH]c4=O)CC3)c2c1.Cl.
What is the InChIKey of 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride?
The InChIKey is QNPQBYYDEQPRDL-SNYZSRNZSA-N. The full InChI is InChI=1S/C27H30N4O3.ClH/c1-34-21-6-7-25-23(15-21)22(8-11-28-25)26(32)17-31-12-9-20(10-13-31)29-16-19-14-18-4-2-3-5-24(18)30-27(19)33;/h2-8,11,14-15,20,26,29,32H,9-10,12-13,16-17H2,1H3,(H,30,33);1H/t26-;/m0./s1.
What are the key properties of 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride?
3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 44535196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).