methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate

C19H20BrN3O4 — CID 86888586

IUPACmethyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C19H20BrN3O4/c1-11(2)6-15(19(26)27-3)22-17(24)10-23-9-12(8-21)18(25)14-7-13(20)4-5-16(14)23/h4-5,7,9,11,15H,6,10H2,1-3H3,(H,22,24)
InChIKeyCWGFIRDTUOQVSE-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.34
Rot. Bonds6

About methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate

methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate (PubChem CID 86888586) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate
PubChem CID86888586
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Namemethyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C19H20BrN3O4/c1-11(2)6-15(19(26)27-3)22-17(24)10-23-9-12(8-21)18(25)14-7-13(20)4-5-16(14)23/h4-5,7,9,11,15H,6,10H2,1-3H3,(H,22,24)
InChIKeyCWGFIRDTUOQVSE-UHFFFAOYSA-N
XLogP2.34
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate (CID 86888586) is methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21.
What is the InChIKey of methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate?
The InChIKey is CWGFIRDTUOQVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-11(2)6-15(19(26)27-3)22-17(24)10-23-9-12(8-21)18(25)14-7-13(20)4-5-16(14)23/h4-5,7,9,11,15H,6,10H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate has a molecular weight of 434.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(6-bromo-3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 86888586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).