(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride

C21H30Cl2N2O2 — CID 3068235

IUPAC(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride
SMILESC=C[C@H]1CN(C)CC[C@@H]1CC[C@H](O)c1ccnc2ccc(OC)cc12.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-4-15-14-23(2)12-10-16(15)5-8-21(24)18-9-11-22-20-7-6-17(25-3)13-19(18)20;;/h4,6-7,9,11,13,15-16,21,24H,1,5,8,10,12,14H2,2-3H3;2*1H/t15-,16-,21-;;/m0../s1
InChIKeyIKHWEQLJCYGCAL-FSSGYUNMSA-N
MW413.39 g/mol
LogP4.65
Rot. Bonds6

About (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride

(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride (PubChem CID 3068235) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride.

Molecular Properties

Compound Name(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride
PubChem CID3068235
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC Name(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride
SMILESC=C[C@H]1CN(C)CC[C@@H]1CC[C@H](O)c1ccnc2ccc(OC)cc12.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-4-15-14-23(2)12-10-16(15)5-8-21(24)18-9-11-22-20-7-6-17(25-3)13-19(18)20;;/h4,6-7,9,11,13,15-16,21,24H,1,5,8,10,12,14H2,2-3H3;2*1H/t15-,16-,21-;;/m0../s1
InChIKeyIKHWEQLJCYGCAL-FSSGYUNMSA-N
XLogP4.65
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride
CID 3068229
3-[(3S,4R)-1-(2-cyclopropylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175672
3-[1-(2-cyclopropylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175674
2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176538
2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70173443
3-[(3R,4R)-1-(2-cyclohexylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 139999646
3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175375
(R)-[(2R,4S,5R)-5-ethenyl-4-ethyl-1-methylpiperidin-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 163094905
(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70175551
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70175897
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394
tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
CID 69353248

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride?
The IUPAC name of (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride (CID 3068235) is (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride.
What is the SMILES notation for (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride?
The canonical SMILES for (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride is C=C[C@H]1CN(C)CC[C@@H]1CC[C@H](O)c1ccnc2ccc(OC)cc12.Cl.Cl.
What is the InChIKey of (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride?
The InChIKey is IKHWEQLJCYGCAL-FSSGYUNMSA-N. The full InChI is InChI=1S/C21H28N2O2.2ClH/c1-4-15-14-23(2)12-10-16(15)5-8-21(24)18-9-11-22-20-7-6-17(25-3)13-19(18)20;;/h4,6-7,9,11,13,15-16,21,24H,1,5,8,10,12,14H2,2-3H3;2*1H/t15-,16-,21-;;/m0../s1.
What are the key properties of (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride?
(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride has a molecular weight of 413.39 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride is sourced from PubChem (CID 3068235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).