[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate

C21H14N4O4 — CID 8789622

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
SMILESN#CCn1c(COC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C21H14N4O4/c22-9-10-25-18(23-17-8-4-2-6-14(17)20(25)27)12-29-21(28)15-11-19(26)24-16-7-3-1-5-13(15)16/h1-8,11H,10,12H2,(H,24,26)
InChIKeyINHHHUALBCPDTD-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.12
Rot. Bonds4

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 8789622) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
PubChem CID8789622
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
SMILESN#CCn1c(COC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C21H14N4O4/c22-9-10-25-18(23-17-8-4-2-6-14(17)20(25)27)12-29-21(28)15-11-19(26)24-16-7-3-1-5-13(15)16/h1-8,11H,10,12H2,(H,24,26)
InChIKeyINHHHUALBCPDTD-UHFFFAOYSA-N
XLogP2.12
TPSA117.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
CID 8764285
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 8014243
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
CID 7851954
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
CID 7985715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4787734
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8821398
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9380715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961094

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate (CID 8789622) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate is N#CCn1c(COC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is INHHHUALBCPDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c22-9-10-25-18(23-17-8-4-2-6-14(17)20(25)27)12-29-21(28)15-11-19(26)24-16-7-3-1-5-13(15)16/h1-8,11H,10,12H2,(H,24,26).
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 386.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 8789622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).