methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate

C21H33N3O3 — CID 118263723

IUPACmethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(C)nc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C21H33N3O3/c1-14-11-18(21(26)27-3)20(22-15(14)2)24-10-9-19(16(12-24)13-25)23-17-7-5-4-6-8-17/h11,16-17,19,23,25H,4-10,12-13H2,1-3H3
InChIKeyKHVODFUQBWFJGD-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.59
Rot. Bonds5

About methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate

methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate (PubChem CID 118263723) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate
PubChem CID118263723
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namemethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(C)nc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C21H33N3O3/c1-14-11-18(21(26)27-3)20(22-15(14)2)24-10-9-19(16(12-24)13-25)23-17-7-5-4-6-8-17/h11,16-17,19,23,25H,4-10,12-13H2,1-3H3
InChIKeyKHVODFUQBWFJGD-UHFFFAOYSA-N
XLogP2.59
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate (CID 118263723) is methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate is COC(=O)c1cc(C)c(C)nc1N1CCC(NC2CCCCC2)C(CO)C1.
What is the InChIKey of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate?
The InChIKey is KHVODFUQBWFJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-14-11-18(21(26)27-3)20(22-15(14)2)24-10-9-19(16(12-24)13-25)23-17-7-5-4-6-8-17/h11,16-17,19,23,25H,4-10,12-13H2,1-3H3.
What are the key properties of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate?
methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 118263723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).