[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate

C26H32N2O5 — CID 2943565

IUPAC[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate
SMILESCCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O
InChIInChI=1S/C26H32N2O5/c1-4-32-22-15-18(11-12-21(22)33-17(3)29)24-23(26(31)28-13-6-5-7-14-28)16(2)27-19-9-8-10-20(30)25(19)24/h11-12,15,24,27H,4-10,13-14H2,1-3H3
InChIKeyXTSWKHFYFIEJHI-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.99
Rot. Bonds5

About [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate

[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate (PubChem CID 2943565) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate
PubChem CID2943565
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate
SMILESCCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O
InChIInChI=1S/C26H32N2O5/c1-4-32-22-15-18(11-12-21(22)33-17(3)29)24-23(26(31)28-13-6-5-7-14-28)16(2)27-19-9-8-10-20(30)25(19)24/h11-12,15,24,27H,4-10,13-14H2,1-3H3
InChIKeyXTSWKHFYFIEJHI-UHFFFAOYSA-N
XLogP3.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 2938951
4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331554
(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 51405432
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331553
cyclohexyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848436
4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 2938613
propyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848500
9-(3-ethoxy-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2920487
4-(4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3158421
(4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 1094541
methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 996558
methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117678

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate?
The IUPAC name of [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate (CID 2943565) is [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate.
What is the SMILES notation for [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate?
The canonical SMILES for [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate is CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O.
What is the InChIKey of [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate?
The InChIKey is XTSWKHFYFIEJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-4-32-22-15-18(11-12-21(22)33-17(3)29)24-23(26(31)28-13-6-5-7-14-28)16(2)27-19-9-8-10-20(30)25(19)24/h11-12,15,24,27H,4-10,13-14H2,1-3H3.
What are the key properties of [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate?
[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate has a molecular weight of 452.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate is sourced from PubChem (CID 2943565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).