(E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine

C24H30N2O7 — CID 158162824

IUPAC(E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine
SMILESCC(C)Oc1ccccc1Oc1ncccc1OC[C@H]1CCCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H26N2O3.C4H4O4/c1-15(2)24-17-8-3-4-9-18(17)25-20-19(10-6-12-22-20)23-14-16-7-5-11-21-13-16;5-3(6)1-2-4(7)8/h3-4,6,8-10,12,15-16,21H,5,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyFWMGTDLLYZRABE-SBWPJONASA-N
MW458.51 g/mol
LogP3.75
Rot. Bonds9

About (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine

(E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine (PubChem CID 158162824) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine
PubChem CID158162824
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name(E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine
SMILESCC(C)Oc1ccccc1Oc1ncccc1OC[C@H]1CCCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H26N2O3.C4H4O4/c1-15(2)24-17-8-3-4-9-18(17)25-20-19(10-6-12-22-20)23-14-16-7-5-11-21-13-16;5-3(6)1-2-4(7)8/h3-4,6,8-10,12,15-16,21H,5,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyFWMGTDLLYZRABE-SBWPJONASA-N
XLogP3.75
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(piperidin-3-ylmethoxy)-2-(2-propan-2-yloxyphenoxy)pyridine
CID 68596079
(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine
CID 158102057
6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine
CID 68596131
2-(2-methylphenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68595617
2-(3-methylphenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68595656
2-(4-chlorophenoxy)-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 68598055
2-(2-chloro-4-fluorophenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68596688
2-(3,4-difluorophenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68594813
(E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine
CID 162319685
3-[[2-(2-methylpropoxy)phenoxy]methyl]piperidine
CID 68596368
2-(piperidin-3-ylmethoxy)pyridine-3-carboxamide
CID 55065117
(E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 158492905

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine?
The IUPAC name of (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine (CID 158162824) is (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine is CC(C)Oc1ccccc1Oc1ncccc1OC[C@H]1CCCNC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine?
The InChIKey is FWMGTDLLYZRABE-SBWPJONASA-N. The full InChI is InChI=1S/C20H26N2O3.C4H4O4/c1-15(2)24-17-8-3-4-9-18(17)25-20-19(10-6-12-22-20)23-14-16-7-5-11-21-13-16;5-3(6)1-2-4(7)8/h3-4,6,8-10,12,15-16,21H,5,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine?
(E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine has a molecular weight of 458.51 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine is sourced from PubChem (CID 158162824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).