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

C21H19N3O4 — CID 2551342

IUPAC[2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1
InChIInChI=1S/C21H19N3O4/c1-23(15-6-3-2-4-7-15)19(25)13-28-21(27)14-9-10-16-17(12-14)22-18-8-5-11-24(18)20(16)26/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3
InChIKeySEXOEYUIVWVRSU-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.16
Rot. Bonds4

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

[2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2551342) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2551342
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1
InChIInChI=1S/C21H19N3O4/c1-23(15-6-3-2-4-7-15)19(25)13-28-21(27)14-9-10-16-17(12-14)22-18-8-5-11-24(18)20(16)26/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3
InChIKeySEXOEYUIVWVRSU-UHFFFAOYSA-N
XLogP2.16
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2551342) is [2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is SEXOEYUIVWVRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-23(15-6-3-2-4-7-15)19(25)13-28-21(27)14-9-10-16-17(12-14)22-18-8-5-11-24(18)20(16)26/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-(N-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 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2551342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).