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

C21H19N3O4 — CID 2568774

IUPAC[2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1
InChIInChI=1S/C21H19N3O4/c1-13-4-2-5-15(10-13)22-19(25)12-28-21(27)14-7-8-16-17(11-14)23-18-6-3-9-24(18)20(16)26/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,22,25)
InChIKeyKDRAPYPQTNCGIN-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.45
Rot. Bonds4

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

[2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2568774) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2568774
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1
InChIInChI=1S/C21H19N3O4/c1-13-4-2-5-15(10-13)22-19(25)12-28-21(27)14-7-8-16-17(11-14)23-18-6-3-9-24(18)20(16)26/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,22,25)
InChIKeyKDRAPYPQTNCGIN-UHFFFAOYSA-N
XLogP2.45
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2568774) is [2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is Cc1cccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is KDRAPYPQTNCGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-4-2-5-15(10-13)22-19(25)12-28-21(27)14-7-8-16-17(11-14)23-18-6-3-9-24(18)20(16)26/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,22,25).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2568774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).