tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate

C25H36N2O5 — CID 69353248

IUPACtert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
SMILESCOc1ccc2nccc(C(O)CCC3CCN(C(=O)OC(C)(C)C)C[C@@H]3CCO)c2c1
InChIInChI=1S/C25H36N2O5/c1-25(2,3)32-24(30)27-13-10-17(18(16-27)11-14-28)5-8-23(29)20-9-12-26-22-7-6-19(31-4)15-21(20)22/h6-7,9,12,15,17-18,23,28-29H,5,8,10-11,13-14,16H2,1-4H3/t17?,18-,23?/m0/s1
InChIKeyUZUOFDBPEWDZSA-OTQYULQBSA-N
MW444.57 g/mol
LogP4.31
Rot. Bonds7

About tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate (PubChem CID 69353248) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
PubChem CID69353248
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Nametert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
SMILESCOc1ccc2nccc(C(O)CCC3CCN(C(=O)OC(C)(C)C)C[C@@H]3CCO)c2c1
InChIInChI=1S/C25H36N2O5/c1-25(2,3)32-24(30)27-13-10-17(18(16-27)11-14-28)5-8-23(29)20-9-12-26-22-7-6-19(31-4)15-21(20)22/h6-7,9,12,15,17-18,23,28-29H,5,8,10-11,13-14,16H2,1-4H3/t17?,18-,23?/m0/s1
InChIKeyUZUOFDBPEWDZSA-OTQYULQBSA-N
XLogP4.31
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 87498695
3-[1-(2-cyclopropylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175674
3-[(3S,4R)-1-(2-cyclopropylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175672
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
tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 71052996
2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70176538
3-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 142654667
(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70173522
2-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347473
(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride
CID 3068235

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate (CID 69353248) is tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate is COc1ccc2nccc(C(O)CCC3CCN(C(=O)OC(C)(C)C)C[C@@H]3CCO)c2c1.
What is the InChIKey of tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate?
The InChIKey is UZUOFDBPEWDZSA-OTQYULQBSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-25(2,3)32-24(30)27-13-10-17(18(16-27)11-14-28)5-8-23(29)20-9-12-26-22-7-6-19(31-4)15-21(20)22/h6-7,9,12,15,17-18,23,28-29H,5,8,10-11,13-14,16H2,1-4H3/t17?,18-,23?/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 69353248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).