tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone

C29H37N3O4 — CID 175721858

IUPACtert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone
SMILESCC(=O)c1cccc(COc2cccc(C3CCNCC3)n2)c1.CC(C)(C)OC(=O)N1C=CC=CC1
InChIInChI=1S/C19H22N2O2.C10H15NO2/c1-14(22)17-5-2-4-15(12-17)13-23-19-7-3-6-18(21-19)16-8-10-20-11-9-16;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h2-7,12,16,20H,8-11,13H2,1H3;4-7H,8H2,1-3H3
InChIKeyWKQAAIYVNSOCDF-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone

tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone (PubChem CID 175721858) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone.

Molecular Properties

Compound Nametert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone
PubChem CID175721858
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Nametert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone
SMILESCC(=O)c1cccc(COc2cccc(C3CCNCC3)n2)c1.CC(C)(C)OC(=O)N1C=CC=CC1
InChIInChI=1S/C19H22N2O2.C10H15NO2/c1-14(22)17-5-2-4-15(12-17)13-23-19-7-3-6-18(21-19)16-8-10-20-11-9-16;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h2-7,12,16,20H,8-11,13H2,1H3;4-7H,8H2,1-3H3
InChIKeyWKQAAIYVNSOCDF-UHFFFAOYSA-N
XLogP5.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone?
The IUPAC name of tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone (CID 175721858) is tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone.
What is the SMILES notation for tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone?
The canonical SMILES for tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone is CC(=O)c1cccc(COc2cccc(C3CCNCC3)n2)c1.CC(C)(C)OC(=O)N1C=CC=CC1.
What is the InChIKey of tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone?
The InChIKey is WKQAAIYVNSOCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C10H15NO2/c1-14(22)17-5-2-4-15(12-17)13-23-19-7-3-6-18(21-19)16-8-10-20-11-9-16;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h2-7,12,16,20H,8-11,13H2,1H3;4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone?
tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone has a molecular weight of 491.63 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone is sourced from PubChem (CID 175721858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).