ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate

C27H32N2O6 — CID 19030985

IUPACethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2N(C2CCN(C(=O)c3ccc(OCC)cc3OC)CC2)C1=O
InChIInChI=1S/C27H32N2O6/c1-4-34-20-10-11-21(24(17-20)33-3)25(30)28-14-12-19(13-15-28)29-23-9-7-6-8-18(23)16-22(26(29)31)27(32)35-5-2/h6-11,17,19,22H,4-5,12-16H2,1-3H3
InChIKeyXUISTTBEVGMYQY-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.47
Rot. Bonds7

About ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate

ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate (PubChem CID 19030985) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
PubChem CID19030985
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Nameethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2N(C2CCN(C(=O)c3ccc(OCC)cc3OC)CC2)C1=O
InChIInChI=1S/C27H32N2O6/c1-4-34-20-10-11-21(24(17-20)33-3)25(30)28-14-12-19(13-15-28)29-23-9-7-6-8-18(23)16-22(26(29)31)27(32)35-5-2/h6-11,17,19,22H,4-5,12-16H2,1-3H3
InChIKeyXUISTTBEVGMYQY-UHFFFAOYSA-N
XLogP3.47
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 18960742
1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10454139
ethyl 5-[3-methoxy-4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentanoate
CID 10553681
ethyl 4-[5-methoxy-2-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]butanoate
CID 10815061
6-acetyl-3-amino-1-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 70046587
1-(2,4-diethoxybenzoyl)piperidine-4-carbohydrazide
CID 54794152
1-[1-(4-hydroxy-2-methoxybenzoyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70065555
1-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-5-methyl-4H-3,1-benzoxazin-2-one
CID 70107033
1-[1-(2-methoxy-4-methylsulfinylbenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 19030892
1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 19690949
1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70107219
1-[1-[4-[1-[(2,6-diethyl-4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70063750

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate (CID 19030985) is ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2N(C2CCN(C(=O)c3ccc(OCC)cc3OC)CC2)C1=O.
What is the InChIKey of ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate?
The InChIKey is XUISTTBEVGMYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-4-34-20-10-11-21(24(17-20)33-3)25(30)28-14-12-19(13-15-28)29-23-9-7-6-8-18(23)16-22(26(29)31)27(32)35-5-2/h6-11,17,19,22H,4-5,12-16H2,1-3H3.
What are the key properties of ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate?
ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 19030985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).