propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate

C20H30BrN3O3 — CID 118267384

IUPACpropyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C20H30BrN3O3/c1-2-10-27-20(26)16-11-14(21)12-22-19(16)24-9-8-17(18(25)13-24)23-15-6-4-3-5-7-15/h11-12,15,17-18,23,25H,2-10,13H2,1H3/t17-,18-/m1/s1
InChIKeyRFXFTYBKTHWBAG-QZTJIDSGSA-N
MW440.38 g/mol
LogP3.27
Rot. Bonds6

About propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate

propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118267384) has the molecular formula C20H30BrN3O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118267384
Molecular FormulaC20H30BrN3O3
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Namepropyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C20H30BrN3O3/c1-2-10-27-20(26)16-11-14(21)12-22-19(16)24-9-8-17(18(25)13-24)23-15-6-4-3-5-7-15/h11-12,15,17-18,23,25H,2-10,13H2,1H3/t17-,18-/m1/s1
InChIKeyRFXFTYBKTHWBAG-QZTJIDSGSA-N
XLogP3.27
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 5-bromo-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 60156214
methyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 73295685
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-bromonicotinate
CID 24751572
Methyl 5-bromo-2-[4-[(3-hydroxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156206
methyl 5-bromo-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156210
Methyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156211
Methyl 5-bromo-2-[4-(cyclopentylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156217
Methyl 5-bromo-2-[3-(cyclohexylamino)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 60156221
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-methylpiperidin-1-yl]pyridine-3-carboxylate
CID 60156231
Methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-iodopyridine-3-carboxylate
CID 60156232
Propan-2-yl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156234
Methyl 5-bromo-2-[4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 60156235

Frequently Asked Questions

What is the IUPAC name of propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (CID 118267384) is propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is CCCOC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is RFXFTYBKTHWBAG-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30BrN3O3/c1-2-10-27-20(26)16-11-14(21)12-22-19(16)24-9-8-17(18(25)13-24)23-15-6-4-3-5-7-15/h11-12,15,17-18,23,25H,2-10,13H2,1H3/t17-,18-/m1/s1.
What are the key properties of propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118267384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).