(1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol

C29H34F2N2O4 — CID 11598726

IUPAC(1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol
SMILESC=CC(c1cc(F)ccc1F)N1CC[C@@H](C[C@@H](O)[C@H](O)c2cccc3ncc(OC)cc23)[C@@H](CCO)C1
InChIInChI=1S/C29H34F2N2O4/c1-3-27(24-14-20(30)7-8-25(24)31)33-11-9-18(19(17-33)10-12-34)13-28(35)29(36)22-5-4-6-26-23(22)15-21(37-2)16-32-26/h3-8,14-16,18-19,27-29,34-36H,1,9-13,17H2,2H3/t18-,19-,27?,28+,29+/m0/s1
InChIKeyHNWMTFYFMRKJRX-ANFAADTHSA-N
MW512.60 g/mol
LogP4.55
Rot. Bonds10

About (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol

(1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol (PubChem CID 11598726) has the molecular formula C29H34F2N2O4 and a molecular weight of 512.60 g/mol. Its IUPAC name is (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol
PubChem CID11598726
Molecular FormulaC29H34F2N2O4
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name(1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol
SMILESC=CC(c1cc(F)ccc1F)N1CC[C@@H](C[C@@H](O)[C@H](O)c2cccc3ncc(OC)cc23)[C@@H](CCO)C1
InChIInChI=1S/C29H34F2N2O4/c1-3-27(24-14-20(30)7-8-25(24)31)33-11-9-18(19(17-33)10-12-34)13-28(35)29(36)22-5-4-6-26-23(22)15-21(37-2)16-32-26/h3-8,14-16,18-19,27-29,34-36H,1,9-13,17H2,2H3/t18-,19-,27?,28+,29+/m0/s1
InChIKeyHNWMTFYFMRKJRX-ANFAADTHSA-N
XLogP4.55
TPSA86.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 68565976
methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
CID 68565642
(1R)-1-(3-methoxyquinolin-5-yl)ethane-1,2-diol
CID 141137953
(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 24783889
1-(3-methoxyquinolin-5-yl)ethanol
CID 141175761
tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 87498695
2-[(2S,5R,6S)-5-amino-6-(hydroxymethyl)oxan-2-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 69183300
2-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(3-methoxyquinolin-5-yl)ethanol
CID 69377865
3-[(3R,4R)-4-[3-(6-fluoro-3-methoxyquinolin-5-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]propanoic acid
CID 69448770
methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate
CID 69408518
(1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353837
[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate
CID 68567832

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol?
The IUPAC name of (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol (CID 11598726) is (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol.
What is the SMILES notation for (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol?
The canonical SMILES for (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol is C=CC(c1cc(F)ccc1F)N1CC[C@@H](C[C@@H](O)[C@H](O)c2cccc3ncc(OC)cc23)[C@@H](CCO)C1.
What is the InChIKey of (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol?
The InChIKey is HNWMTFYFMRKJRX-ANFAADTHSA-N. The full InChI is InChI=1S/C29H34F2N2O4/c1-3-27(24-14-20(30)7-8-25(24)31)33-11-9-18(19(17-33)10-12-34)13-28(35)29(36)22-5-4-6-26-23(22)15-21(37-2)16-32-26/h3-8,14-16,18-19,27-29,34-36H,1,9-13,17H2,2H3/t18-,19-,27?,28+,29+/m0/s1.
What are the key properties of (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol?
(1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol has a molecular weight of 512.60 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol is sourced from PubChem (CID 11598726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).