(E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one

C24H28N4O3 — CID 46534495

IUPAC(E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCCC(c3nnc4ccccn34)C2)cc1OC
InChIInChI=1S/C24H28N4O3/c1-3-15-31-20-11-9-18(16-21(20)30-2)10-12-23(29)27-13-6-7-19(17-27)24-26-25-22-8-4-5-14-28(22)24/h4-5,8-12,14,16,19H,3,6-7,13,15,17H2,1-2H3/b12-10+
InChIKeyHYHGHYIYCBLCKP-ZRDIBKRKSA-N
MW420.51 g/mol
LogP3.95
Rot. Bonds7

About (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 46534495) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID46534495
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCCC(c3nnc4ccccn34)C2)cc1OC
InChIInChI=1S/C24H28N4O3/c1-3-15-31-20-11-9-18(16-21(20)30-2)10-12-23(29)27-13-6-7-19(17-27)24-26-25-22-8-4-5-14-28(22)24/h4-5,8-12,14,16,19H,3,6-7,13,15,17H2,1-2H3/b12-10+
InChIKeyHYHGHYIYCBLCKP-ZRDIBKRKSA-N
XLogP3.95
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
3-(3,5-dimethoxyphenyl)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 51929162
2-(5-acetylthiophen-3-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 118789182
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 131702985
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926461
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56579242
(4,6-dimethoxy-1-methylindol-2-yl)-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42537767
N,N-diethyl-2-[4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 55446881
(3-ethoxy-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31742735

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one (CID 46534495) is (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one is CCCOc1ccc(/C=C/C(=O)N2CCCC(c3nnc4ccccn34)C2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HYHGHYIYCBLCKP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-3-15-31-20-11-9-18(16-21(20)30-2)10-12-23(29)27-13-6-7-19(17-27)24-26-25-22-8-4-5-14-28(22)24/h4-5,8-12,14,16,19H,3,6-7,13,15,17H2,1-2H3/b12-10+.
What are the key properties of (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 420.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propoxyphenyl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46534495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).