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

C30H33N3O11 — CID 131737682

IUPAC(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCN(C(=O)C/C=C/c4ccccc4)CC3)c2c1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C26H29N3O3.2C2H2O4/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;2*3-1(4)2(5)6/h2-8,10-13,18,25,30H,9,14-17,19H2,1H3;2*(H,3,4)(H,5,6)/b8-5+;;/t25-;;/m0../s1
InChIKeyPWKATFBVFCUPEP-DPMMLBNDSA-N
MW611.60 g/mol
LogP1.84
Rot. Bonds7

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

(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one;oxalic acid (PubChem CID 131737682) has the molecular formula C30H33N3O11 and a molecular weight of 611.60 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;oxalic acid.

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;oxalic acid
PubChem CID131737682
Molecular FormulaC30H33N3O11
Molecular Weight611.60 g/mol
Exact Mass611.21
IUPAC Name(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCN(C(=O)C/C=C/c4ccccc4)CC3)c2c1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C26H29N3O3.2C2H2O4/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;2*3-1(4)2(5)6/h2-8,10-13,18,25,30H,9,14-17,19H2,1H3;2*(H,3,4)(H,5,6)/b8-5+;;/t25-;;/m0../s1
InChIKeyPWKATFBVFCUPEP-DPMMLBNDSA-N
XLogP1.84
TPSA215.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
CID 10113607
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
(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44534836
(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
(1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44535578
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
CID 44535107
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
CID 135929376
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
2-[5-(hydroxymethyl)-1,4-diazocan-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 142884528
3-(dibenzylamino)-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-2-one
CID 68565740

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;oxalic acid?
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;oxalic acid (CID 131737682) is (E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one;oxalic acid.
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;oxalic acid?
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;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCN(C(=O)C/C=C/c4ccccc4)CC3)c2c1.O=C(O)C(=O)O.O=C(O)C(=O)O.
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;oxalic acid?
The InChIKey is PWKATFBVFCUPEP-DPMMLBNDSA-N. The full InChI is InChI=1S/C26H29N3O3.2C2H2O4/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;2*3-1(4)2(5)6/h2-8,10-13,18,25,30H,9,14-17,19H2,1H3;2*(H,3,4)(H,5,6)/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;oxalic acid?
(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one;oxalic acid has a molecular weight of 611.60 g/mol, XLogP of 1.84, 7 rotatable bonds, 5 hydrogen bond donors, and 9 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;oxalic acid is sourced from PubChem (CID 131737682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).