[3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate

C25H26N2O6 — CID 10694843

IUPAC[3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)c1
InChIInChI=1S/C25H26N2O6/c1-16(28)32-21-13-19(14-22(15-21)33-17(2)29)25(31)26-11-9-20(10-12-26)27-23-6-4-3-5-18(23)7-8-24(27)30/h3-6,13-15,20H,7-12H2,1-2H3
InChIKeyGUSRWVFWBKIASS-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.12
Rot. Bonds4

About [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate

[3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate (PubChem CID 10694843) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate
PubChem CID10694843
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name[3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)c1
InChIInChI=1S/C25H26N2O6/c1-16(28)32-21-13-19(14-22(15-21)33-17(2)29)25(31)26-11-9-20(10-12-26)27-23-6-4-3-5-18(23)7-8-24(27)30/h3-6,13-15,20H,7-12H2,1-2H3
InChIKeyGUSRWVFWBKIASS-UHFFFAOYSA-N
XLogP3.12
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10642420
1-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10621180
N-[2-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]ethyl]acetamide
CID 14969551
4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]benzaldehyde
CID 19030828
1-[1-(3-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 14969519
2-acetamido-4-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]butanoic acid
CID 15285178
1-[1-(2-methoxy-4-methylsulfinylbenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 19030892
1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10454139
1-[1-[4-[7-(diethylamino)heptoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 19030830
2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide
CID 19031213
3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile
CID 70048372
1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 19031021

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate (CID 10694843) is [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)c1.
What is the InChIKey of [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is GUSRWVFWBKIASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-16(28)32-21-13-19(14-22(15-21)33-17(2)29)25(31)26-11-9-20(10-12-26)27-23-6-4-3-5-18(23)7-8-24(27)30/h3-6,13-15,20H,7-12H2,1-2H3.
What are the key properties of [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate?
[3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 450.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 10694843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).