(E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine

C25H30N2O6 — CID 158492905

IUPAC(E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
SMILESCc1ccc(OC[C@H]2CCCNC2)c(Oc2ccc3c(c2)CCC3)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O2.C4H4O4/c1-15-7-10-20(24-14-16-4-3-11-22-13-16)21(23-15)25-19-9-8-17-5-2-6-18(17)12-19;5-3(6)1-2-4(7)8/h7-10,12,16,22H,2-6,11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyHIXNWYDNTHOQAB-SBWPJONASA-N
MW454.52 g/mol
LogP3.76
Rot. Bonds7

About (E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine

(E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine (PubChem CID 158492905) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
PubChem CID158492905
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
SMILESCc1ccc(OC[C@H]2CCCNC2)c(Oc2ccc3c(c2)CCC3)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O2.C4H4O4/c1-15-7-10-20(24-14-16-4-3-11-22-13-16)21(23-15)25-19-9-8-17-5-2-6-18(17)12-19;5-3(6)1-2-4(7)8/h7-10,12,16,22H,2-6,11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyHIXNWYDNTHOQAB-SBWPJONASA-N
XLogP3.76
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(4-methylphenoxy)-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 24776104
(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine
CID 158102057
(3S)-3-(2,3-dihydro-1H-inden-5-yloxymethyl)piperidine
CID 42427116
2-(2-chloro-4-methoxyphenoxy)-6-methyl-3-(piperidin-3-ylmethoxy)pyridine
CID 68596172
2-(2,6-dichlorophenoxy)-6-methyl-3-(piperidin-3-ylmethoxy)pyridine
CID 68596583
6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine
CID 68596131
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 68597802
(E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine
CID 158162824
2-(3-methylphenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68595656
2-(2-fluoro-6-methoxyphenoxy)-6-methyl-3-(piperidin-3-ylmethoxy)pyridine
CID 68596012
(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine
CID 158543944
4-methoxy-3-(piperidin-3-ylmethoxy)benzoic acid
CID 117053837

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine?
The IUPAC name of (E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine (CID 158492905) is (E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine is Cc1ccc(OC[C@H]2CCCNC2)c(Oc2ccc3c(c2)CCC3)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine?
The InChIKey is HIXNWYDNTHOQAB-SBWPJONASA-N. The full InChI is InChI=1S/C21H26N2O2.C4H4O4/c1-15-7-10-20(24-14-16-4-3-11-22-13-16)21(23-15)25-19-9-8-17-5-2-6-18(17)12-19;5-3(6)1-2-4(7)8/h7-10,12,16,22H,2-6,11,13-14H2,1H3;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;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine?
(E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine has a molecular weight of 454.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine is sourced from PubChem (CID 158492905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).