methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate

C20H30BrN3O3 — CID 73295189

IUPACmethyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2C)C(CO)C1
InChIInChI=1S/C20H30BrN3O3/c1-13-5-3-4-6-17(13)23-18-7-8-24(11-14(18)12-25)19-16(20(26)27-2)9-15(21)10-22-19/h9-10,13-14,17-18,23,25H,3-8,11-12H2,1-2H3
InChIKeyCXMZVUJUIVZRCH-UHFFFAOYSA-N
MW440.38 g/mol
LogP2.99
Rot. Bonds5

About methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate

methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 73295189) has the molecular formula C20H30BrN3O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID73295189
Molecular FormulaC20H30BrN3O3
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Namemethyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2C)C(CO)C1
InChIInChI=1S/C20H30BrN3O3/c1-13-5-3-4-6-17(13)23-18-7-8-24(11-14(18)12-25)19-16(20(26)27-2)9-15(21)10-22-19/h9-10,13-14,17-18,23,25H,3-8,11-12H2,1-2H3
InChIKeyCXMZVUJUIVZRCH-UHFFFAOYSA-N
XLogP2.99
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate (CID 73295189) is methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2C)C(CO)C1.
What is the InChIKey of methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is CXMZVUJUIVZRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O3/c1-13-5-3-4-6-17(13)23-18-7-8-24(11-14(18)12-25)19-16(20(26)27-2)9-15(21)10-22-19/h9-10,13-14,17-18,23,25H,3-8,11-12H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[3-(hydroxymethyl)-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 73295189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).