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

C18H18N4O4 — CID 2110246

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C18H18N4O4/c1-21(8-3-7-19)16(23)11-26-18(25)12-5-6-13-14(10-12)20-15-4-2-9-22(15)17(13)24/h5-6,10H,2-4,8-9,11H2,1H3
InChIKeyQOEJEJHOVPHSMK-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.87
Rot. Bonds5

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

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2110246) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2110246
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C18H18N4O4/c1-21(8-3-7-19)16(23)11-26-18(25)12-5-6-13-14(10-12)20-15-4-2-9-22(15)17(13)24/h5-6,10H,2-4,8-9,11H2,1H3
InChIKeyQOEJEJHOVPHSMK-UHFFFAOYSA-N
XLogP0.87
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2110246) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is CN(CCC#N)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is QOEJEJHOVPHSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-21(8-3-7-19)16(23)11-26-18(25)12-5-6-13-14(10-12)20-15-4-2-9-22(15)17(13)24/h5-6,10H,2-4,8-9,11H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2110246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).