N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide

C22H16N4O4 — CID 23642424

IUPACN-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(c(-c3cccc(N4C(=O)C=CC4=O)c3)c1C#N)C(=O)CCC2
InChIInChI=1S/C22H16N4O4/c1-12(27)24-22-15(11-23)20(21-16(25-22)6-3-7-17(21)28)13-4-2-5-14(10-13)26-18(29)8-9-19(26)30/h2,4-5,8-10H,3,6-7H2,1H3,(H,24,25,27)
InChIKeyMYMQKKPYLYSWCZ-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.53
Rot. Bonds3

About N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide

N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide (PubChem CID 23642424) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide
PubChem CID23642424
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC NameN-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(c(-c3cccc(N4C(=O)C=CC4=O)c3)c1C#N)C(=O)CCC2
InChIInChI=1S/C22H16N4O4/c1-12(27)24-22-15(11-23)20(21-16(25-22)6-3-7-17(21)28)13-4-2-5-14(10-13)26-18(29)8-9-19(26)30/h2,4-5,8-10H,3,6-7H2,1H3,(H,24,25,27)
InChIKeyMYMQKKPYLYSWCZ-UHFFFAOYSA-N
XLogP2.53
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide?
The IUPAC name of N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide (CID 23642424) is N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide.
What is the SMILES notation for N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide?
The canonical SMILES for N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide is CC(=O)Nc1nc2c(c(-c3cccc(N4C(=O)C=CC4=O)c3)c1C#N)C(=O)CCC2.
What is the InChIKey of N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide?
The InChIKey is MYMQKKPYLYSWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-12(27)24-22-15(11-23)20(21-16(25-22)6-3-7-17(21)28)13-4-2-5-14(10-13)26-18(29)8-9-19(26)30/h2,4-5,8-10H,3,6-7H2,1H3,(H,24,25,27).
What are the key properties of N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide?
N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide has a molecular weight of 400.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[3-(2,5-dioxopyrrol-1-yl)phenyl]-5-oxo-7,8-dihydro-6H-quinolin-2-yl]acetamide is sourced from PubChem (CID 23642424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).