ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate

C21H29N5O4 — CID 15491304

IUPACethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NCC(O)COc3ccc(N)nc3)CC2)nc1
InChIInChI=1S/C21H29N5O4/c1-2-29-21(28)15-3-6-20(25-11-15)26-9-7-16(8-10-26)23-12-17(27)14-30-18-4-5-19(22)24-13-18/h3-6,11,13,16-17,23,27H,2,7-10,12,14H2,1H3,(H2,22,24)
InChIKeyPYOGQMDBTKYCAZ-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.23
Rot. Bonds9

About ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 15491304) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID15491304
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Nameethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NCC(O)COc3ccc(N)nc3)CC2)nc1
InChIInChI=1S/C21H29N5O4/c1-2-29-21(28)15-3-6-20(25-11-15)26-9-7-16(8-10-26)23-12-17(27)14-30-18-4-5-19(22)24-13-18/h3-6,11,13,16-17,23,27H,2,7-10,12,14H2,1H3,(H2,22,24)
InChIKeyPYOGQMDBTKYCAZ-UHFFFAOYSA-N
XLogP1.23
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate (CID 15491304) is ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCC(NCC(O)COc3ccc(N)nc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is PYOGQMDBTKYCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-2-29-21(28)15-3-6-20(25-11-15)26-9-7-16(8-10-26)23-12-17(27)14-30-18-4-5-19(22)24-13-18/h3-6,11,13,16-17,23,27H,2,7-10,12,14H2,1H3,(H2,22,24).
What are the key properties of ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[3-[(6-amino-3-pyridinyl)oxy]-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 15491304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).