(E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one

C26H31FN4O3 — CID 154605139

IUPAC(E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one
SMILESCCc1cc(O)c(F)cc1-c1cc(O[C@H]2CCCN(C(=O)/C=C/CN(C)C)C2)c2cncn2c1
InChIInChI=1S/C26H31FN4O3/c1-4-18-11-24(32)22(27)13-21(18)19-12-25(23-14-28-17-31(23)15-19)34-20-7-5-10-30(16-20)26(33)8-6-9-29(2)3/h6,8,11-15,17,20,32H,4-5,7,9-10,16H2,1-3H3/b8-6+/t20-/m0/s1
InChIKeyYOLJFDZJGUQBQP-IEJURRBGSA-N
MW466.56 g/mol
LogP3.90
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one (PubChem CID 154605139) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one
PubChem CID154605139
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name(E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one
SMILESCCc1cc(O)c(F)cc1-c1cc(O[C@H]2CCCN(C(=O)/C=C/CN(C)C)C2)c2cncn2c1
InChIInChI=1S/C26H31FN4O3/c1-4-18-11-24(32)22(27)13-21(18)19-12-25(23-14-28-17-31(23)15-19)34-20-7-5-10-30(16-20)26(33)8-6-9-29(2)3/h6,8,11-15,17,20,32H,4-5,7,9-10,16H2,1-3H3/b8-6+/t20-/m0/s1
InChIKeyYOLJFDZJGUQBQP-IEJURRBGSA-N
XLogP3.90
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one (CID 154605139) is (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one is CCc1cc(O)c(F)cc1-c1cc(O[C@H]2CCCN(C(=O)/C=C/CN(C)C)C2)c2cncn2c1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one?
The InChIKey is YOLJFDZJGUQBQP-IEJURRBGSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-4-18-11-24(32)22(27)13-21(18)19-12-25(23-14-28-17-31(23)15-19)34-20-7-5-10-30(16-20)26(33)8-6-9-29(2)3/h6,8,11-15,17,20,32H,4-5,7,9-10,16H2,1-3H3/b8-6+/t20-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one has a molecular weight of 466.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 154605139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).