2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H36N2O4 — CID 2872793

IUPAC2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCN(CC)c1ccc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C26H36N2O4/c1-6-28(7-2)20-13-11-19(12-14-20)24-23(26(30)32-16-15-31-17(3)4)18(5)27-21-9-8-10-22(29)25(21)24/h11-14,17,24,27H,6-10,15-16H2,1-5H3
InChIKeyHMMYVALOEVGGHX-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.47
Rot. Bonds9

About 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2872793) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2872793
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCN(CC)c1ccc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C26H36N2O4/c1-6-28(7-2)20-13-11-19(12-14-20)24-23(26(30)32-16-15-31-17(3)4)18(5)27-21-9-8-10-22(29)25(21)24/h11-14,17,24,27H,6-10,15-16H2,1-5H3
InChIKeyHMMYVALOEVGGHX-UHFFFAOYSA-N
XLogP4.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2872793) is 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCN(CC)c1ccc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1.
What is the InChIKey of 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is HMMYVALOEVGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-6-28(7-2)20-13-11-19(12-14-20)24-23(26(30)32-16-15-31-17(3)4)18(5)27-21-9-8-10-22(29)25(21)24/h11-14,17,24,27H,6-10,15-16H2,1-5H3.
What are the key properties of 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2872793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).