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

C20H23N3O4 — CID 8525896

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C20H23N3O4/c1-4-22(11-13(2)3)18(24)12-27-20(26)14-7-8-15-16(10-14)21-17-6-5-9-23(17)19(15)25/h7-8,10H,2,4-6,9,11-12H2,1,3H3
InChIKeyZFTUEPGSWOBVIO-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.92
Rot. Bonds6

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

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 8525896) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID8525896
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C20H23N3O4/c1-4-22(11-13(2)3)18(24)12-27-20(26)14-7-8-15-16(10-14)21-17-6-5-9-23(17)19(15)25/h7-8,10H,2,4-6,9,11-12H2,1,3H3
InChIKeyZFTUEPGSWOBVIO-UHFFFAOYSA-N
XLogP1.92
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 8525896) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is ZFTUEPGSWOBVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-4-22(11-13(2)3)18(24)12-27-20(26)14-7-8-15-16(10-14)21-17-6-5-9-23(17)19(15)25/h7-8,10H,2,4-6,9,11-12H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 8525896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).