methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate

C19H28BrN3O3 — CID 118264148

IUPACmethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC[C@H](NC2CCCCC2)[C@@H](OC)C1
InChIInChI=1S/C19H28BrN3O3/c1-25-17-12-23(9-8-16(17)22-14-6-4-3-5-7-14)18-15(19(24)26-2)10-13(20)11-21-18/h10-11,14,16-17,22H,3-9,12H2,1-2H3/t16-,17-/m0/s1
InChIKeyUSNDYJLCUCYRAZ-IRXDYDNUSA-N
MW426.36 g/mol
LogP3.15
Rot. Bonds5

About methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate

methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118264148) has the molecular formula C19H28BrN3O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118264148
Molecular FormulaC19H28BrN3O3
Molecular Weight426.36 g/mol
Exact Mass425.13
IUPAC Namemethyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC[C@H](NC2CCCCC2)[C@@H](OC)C1
InChIInChI=1S/C19H28BrN3O3/c1-25-17-12-23(9-8-16(17)22-14-6-4-3-5-7-14)18-15(19(24)26-2)10-13(20)11-21-18/h10-11,14,16-17,22H,3-9,12H2,1-2H3/t16-,17-/m0/s1
InChIKeyUSNDYJLCUCYRAZ-IRXDYDNUSA-N
XLogP3.15
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate (CID 118264148) is methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CC[C@H](NC2CCCCC2)[C@@H](OC)C1.
What is the InChIKey of methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is USNDYJLCUCYRAZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28BrN3O3/c1-25-17-12-23(9-8-16(17)22-14-6-4-3-5-7-14)18-15(19(24)26-2)10-13(20)11-21-18/h10-11,14,16-17,22H,3-9,12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 426.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118264148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).