(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one

C26H29N3O3 — CID 10113607

IUPAC(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCN(C(=O)C/C=C/c4ccccc4)CC3)c2c1
InChIInChI=1S/C26H29N3O3/c1-32-21-10-11-24-23(18-21)22(12-13-27-24)25(30)19-28-14-16-29(17-15-28)26(31)9-5-8-20-6-3-2-4-7-20/h2-8,10-13,18,25,30H,9,14-17,19H2,1H3/b8-5+/t25-/m0/s1
InChIKeyWNTBMSUSHSQIDW-AAHGLTIQSA-N
MW431.54 g/mol
LogP3.52
Rot. Bonds7

About (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one

(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one (PubChem CID 10113607) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one
PubChem CID10113607
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCN(C(=O)C/C=C/c4ccccc4)CC3)c2c1
InChIInChI=1S/C26H29N3O3/c1-32-21-10-11-24-23(18-21)22(12-13-27-24)25(30)19-28-14-16-29(17-15-28)26(31)9-5-8-20-6-3-2-4-7-20/h2-8,10-13,18,25,30H,9,14-17,19H2,1H3/b8-5+/t25-/m0/s1
InChIKeyWNTBMSUSHSQIDW-AAHGLTIQSA-N
XLogP3.52
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one;oxalic acid
CID 131737682
1-(6-methoxyquinolin-4-yl)-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanol
CID 22386516
(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672
(E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide
CID 44535664
2-[[1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-4-(hydroxymethyl)piperidin-4-yl]amino]-N-phenylacetamide
CID 23152163
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
CID 44535107
(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44534836
2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44535502
(1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol
CID 7481670
(1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44535578
2-[5-(hydroxymethyl)-1,4-diazocan-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 142884528
(1R)-2-[4-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 69373184

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one?
The IUPAC name of (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one (CID 10113607) is (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one?
The canonical SMILES for (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one is COc1ccc2nccc([C@@H](O)CN3CCN(C(=O)C/C=C/c4ccccc4)CC3)c2c1.
What is the InChIKey of (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one?
The InChIKey is WNTBMSUSHSQIDW-AAHGLTIQSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-32-21-10-11-24-23(18-21)22(12-13-27-24)25(30)19-28-14-16-29(17-15-28)26(31)9-5-8-20-6-3-2-4-7-20/h2-8,10-13,18,25,30H,9,14-17,19H2,1H3/b8-5+/t25-/m0/s1.
What are the key properties of (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one?
(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one has a molecular weight of 431.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one is sourced from PubChem (CID 10113607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).