[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C23H20N4O4 — CID 2458080

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1
InChIInChI=1S/C23H20N4O4/c24-11-5-13-26(17-6-2-1-3-7-17)21(28)15-31-23(30)16-9-10-18-19(14-16)25-20-8-4-12-27(20)22(18)29/h1-3,6-7,9-10,14H,4-5,8,12-13,15H2
InChIKeyRITBVVRTOWGMHH-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.45
Rot. Bonds6

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2458080) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2458080
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1
InChIInChI=1S/C23H20N4O4/c24-11-5-13-26(17-6-2-1-3-7-17)21(28)15-31-23(30)16-9-10-18-19(14-16)25-20-8-4-12-27(20)22(18)29/h1-3,6-7,9-10,14H,4-5,8,12-13,15H2
InChIKeyRITBVVRTOWGMHH-UHFFFAOYSA-N
XLogP2.45
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2458080) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is N#CCCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is RITBVVRTOWGMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c24-11-5-13-26(17-6-2-1-3-7-17)21(28)15-31-23(30)16-9-10-18-19(14-16)25-20-8-4-12-27(20)22(18)29/h1-3,6-7,9-10,14H,4-5,8,12-13,15H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2458080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).