2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide

C29H28N4O4 — CID 2542666

IUPAC2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
SMILESCCOc1ccc(-n2c(O)c(C=NNC(=O)CN3CCCc4ccccc43)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H28N4O4/c1-2-37-22-15-13-21(14-16-22)33-28(35)24-11-5-4-10-23(24)25(29(33)36)18-30-31-27(34)19-32-17-7-9-20-8-3-6-12-26(20)32/h3-6,8,10-16,18,36H,2,7,9,17,19H2,1H3,(H,31,34)
InChIKeyISNZIKJCTKMKQY-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.00
Rot. Bonds7

About 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide

2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide (PubChem CID 2542666) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
PubChem CID2542666
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide
SMILESCCOc1ccc(-n2c(O)c(C=NNC(=O)CN3CCCc4ccccc43)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H28N4O4/c1-2-37-22-15-13-21(14-16-22)33-28(35)24-11-5-4-10-23(24)25(29(33)36)18-30-31-27(34)19-32-17-7-9-20-8-3-6-12-26(20)32/h3-6,8,10-16,18,36H,2,7,9,17,19H2,1H3,(H,31,34)
InChIKeyISNZIKJCTKMKQY-UHFFFAOYSA-N
XLogP4.00
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide (CID 2542666) is 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide is CCOc1ccc(-n2c(O)c(C=NNC(=O)CN3CCCc4ccccc43)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
The InChIKey is ISNZIKJCTKMKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-2-37-22-15-13-21(14-16-22)33-28(35)24-11-5-4-10-23(24)25(29(33)36)18-30-31-27(34)19-32-17-7-9-20-8-3-6-12-26(20)32/h3-6,8,10-16,18,36H,2,7,9,17,19H2,1H3,(H,31,34).
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide?
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide has a molecular weight of 496.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 2542666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).