N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide

C24H19N3O3 — CID 126718473

IUPACN-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide
SMILESO=C(CNC(=O)c1cncc2ccccc12)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C24H19N3O3/c28-23(16-26-24(29)20-15-25-14-17-8-4-5-11-19(17)20)27-21-12-6-7-13-22(21)30-18-9-2-1-3-10-18/h1-15H,16H2,(H,26,29)(H,27,28)
InChIKeyKMDZQFXRHSRBRB-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.40
Rot. Bonds6

About N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide

N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide (PubChem CID 126718473) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide
PubChem CID126718473
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC NameN-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide
SMILESO=C(CNC(=O)c1cncc2ccccc12)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C24H19N3O3/c28-23(16-26-24(29)20-15-25-14-17-8-4-5-11-19(17)20)27-21-12-6-7-13-22(21)30-18-9-2-1-3-10-18/h1-15H,16H2,(H,26,29)(H,27,28)
InChIKeyKMDZQFXRHSRBRB-UHFFFAOYSA-N
XLogP4.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-8-carboxamide
CID 176939000
N-[3-oxo-3-(2-phenoxyanilino)propyl]naphthalene-1-carboxamide
CID 169183116
N-[2-[2-(3-methoxy-5-methylphenoxy)anilino]-2-oxoethyl]naphthalene-1-carboxamide
CID 176939013
4-bromo-N-[2-oxo-2-(2-phenoxyanilino)ethyl]benzamide
CID 112771581
2-fluoro-N-[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl]benzamide
CID 17421842
N-[2-oxo-2-(2-phenoxyanilino)ethyl]cyclopropanecarboxamide
CID 42697207
2-(cyclopropylamino)-N-(2-phenoxyphenyl)acetamide
CID 60647217
2-(cyclopropylcarbamoylamino)-N-(2-phenoxyphenyl)acetamide
CID 113000974
N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
N-(2-methoxyphenyl)-2-(2-phenoxyanilino)acetamide
CID 7922855
N'-(4-methylphenyl)-N-[2-oxo-2-(2-phenoxyanilino)ethyl]oxamide
CID 17489902
N-[(2S)-1-oxo-1-(2-phenoxyanilino)propan-2-yl]naphthalene-1-carboxamide
CID 169183052

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide (CID 126718473) is N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide is O=C(CNC(=O)c1cncc2ccccc12)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide?
The InChIKey is KMDZQFXRHSRBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c28-23(16-26-24(29)20-15-25-14-17-8-4-5-11-19(17)20)27-21-12-6-7-13-22(21)30-18-9-2-1-3-10-18/h1-15H,16H2,(H,26,29)(H,27,28).
What are the key properties of N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide?
N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2-phenoxyanilino)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 126718473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).