(1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C15H15N3O4 — CID 3272137

IUPAC(1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(N)=O
InChIInChI=1S/C15H15N3O4/c1-8(13(16)19)22-15(21)9-4-5-10-11(7-9)17-12-3-2-6-18(12)14(10)20/h4-5,7-8H,2-3,6H2,1H3,(H2,16,19)
InChIKeyHSLGXETXNMQUIA-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.37
Rot. Bonds3

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

(1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 3272137) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID3272137
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name(1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(N)=O
InChIInChI=1S/C15H15N3O4/c1-8(13(16)19)22-15(21)9-4-5-10-11(7-9)17-12-3-2-6-18(12)14(10)20/h4-5,7-8H,2-3,6H2,1H3,(H2,16,19)
InChIKeyHSLGXETXNMQUIA-UHFFFAOYSA-N
XLogP0.37
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 3272137) is (1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is HSLGXETXNMQUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-8(13(16)19)22-15(21)9-4-5-10-11(7-9)17-12-3-2-6-18(12)14(10)20/h4-5,7-8H,2-3,6H2,1H3,(H2,16,19).
What are the key properties of (1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
(1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 3272137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).