oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone

C28H35N3O5 — CID 17254561

IUPACoxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CN2CCN(c3ccccc3)CC2)c2cc(C)c(C)cc21.O=C(O)C(=O)O
InChIInChI=1S/C26H33N3O.C2H2O4/c1-19-15-23-21(3)17-26(4,5)29(24(23)16-20(19)2)25(30)18-27-11-13-28(14-12-27)22-9-7-6-8-10-22;3-1(4)2(5)6/h6-10,15-17H,11-14,18H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyYXZQTHYDYSUCAO-UHFFFAOYSA-N
MW493.60 g/mol
LogP3.81
Rot. Bonds3

About oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone

oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 17254561) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Nameoxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone
PubChem CID17254561
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nameoxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CN2CCN(c3ccccc3)CC2)c2cc(C)c(C)cc21.O=C(O)C(=O)O
InChIInChI=1S/C26H33N3O.C2H2O4/c1-19-15-23-21(3)17-26(4,5)29(24(23)16-20(19)2)25(30)18-27-11-13-28(14-12-27)22-9-7-6-8-10-22;3-1(4)2(5)6/h6-10,15-17H,11-14,18H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyYXZQTHYDYSUCAO-UHFFFAOYSA-N
XLogP3.81
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylpiperazin-1-yl)-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
CID 91670562
2-[4-(4-bromophenyl)piperazin-1-yl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
CID 122714307
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(7-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone
CID 91670613
1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 132914391
2-(4-methylpiperidin-1-yl)-1-(6,6,8-trimethyl-[1,3]dioxolo[4,5-g]quinolin-5-yl)ethanone
CID 118986623
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
1-[2,2-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]quinolin-1-yl]ethanone;hydrochloride
CID 132908906
(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7085206
(3S)-1-[2-oxo-2-(2,2,4,6-tetramethylquinolin-1-yl)ethyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124985214
1-(2,6-dimethylmorpholin-4-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 78782485
1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 118716866

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone (CID 17254561) is oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CN2CCN(c3ccccc3)CC2)c2cc(C)c(C)cc21.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is YXZQTHYDYSUCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O.C2H2O4/c1-19-15-23-21(3)17-26(4,5)29(24(23)16-20(19)2)25(30)18-27-11-13-28(14-12-27)22-9-7-6-8-10-22;3-1(4)2(5)6/h6-10,15-17H,11-14,18H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone?
oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 493.60 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(2,2,4,6,7-pentamethylquinolin-1-yl)-2-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 17254561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).