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

C19H28BrN3O3 — CID 118263648

IUPACmethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C19H28BrN3O3/c1-26-19(25)16-9-14(20)10-21-18(16)23-8-7-17(13(11-23)12-24)22-15-5-3-2-4-6-15/h9-10,13,15,17,22,24H,2-8,11-12H2,1H3
InChIKeySHVMHFIXQMGANQ-UHFFFAOYSA-N
MW426.36 g/mol
LogP2.74
Rot. Bonds5

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

methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263648) has the molecular formula C19H28BrN3O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263648
Molecular FormulaC19H28BrN3O3
Molecular Weight426.36 g/mol
Exact Mass425.13
IUPAC Namemethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C19H28BrN3O3/c1-26-19(25)16-9-14(20)10-21-18(16)23-8-7-17(13(11-23)12-24)22-15-5-3-2-4-6-15/h9-10,13,15,17,22,24H,2-8,11-12H2,1H3
InChIKeySHVMHFIXQMGANQ-UHFFFAOYSA-N
XLogP2.74
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.74
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-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate (CID 118263648) is methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(CO)C1.
What is the InChIKey of methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is SHVMHFIXQMGANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O3/c1-26-19(25)16-9-14(20)10-21-18(16)23-8-7-17(13(11-23)12-24)22-15-5-3-2-4-6-15/h9-10,13,15,17,22,24H,2-8,11-12H2,1H3.
What are the key properties of methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 426.36 g/mol, XLogP of 2.74, 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-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).