tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate

C24H24N2O4 — CID 58461526

IUPACtert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2
InChIInChI=1S/C24H24N2O4/c1-24(2,3)30-23(28)26-13-17-20(25-18-7-5-4-6-16(18)22(17)27)21(26)15-8-9-19-14(12-15)10-11-29-19/h4-9,12,21H,10-11,13H2,1-3H3,(H,25,27)/t21-/m1/s1
InChIKeyIRABMXPCRHPPFY-OAQYLSRUSA-N
MW404.47 g/mol
LogP4.30
Rot. Bonds1

About tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate

tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate (PubChem CID 58461526) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
PubChem CID58461526
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Nametert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2
InChIInChI=1S/C24H24N2O4/c1-24(2,3)30-23(28)26-13-17-20(25-18-7-5-4-6-16(18)22(17)27)21(26)15-8-9-19-14(12-15)10-11-29-19/h4-9,12,21H,10-11,13H2,1-3H3,(H,25,27)/t21-/m1/s1
InChIKeyIRABMXPCRHPPFY-OAQYLSRUSA-N
XLogP4.30
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate (CID 58461526) is tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2.
What is the InChIKey of tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
The InChIKey is IRABMXPCRHPPFY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-24(2,3)30-23(28)26-13-17-20(25-18-7-5-4-6-16(18)22(17)27)21(26)15-8-9-19-14(12-15)10-11-29-19/h4-9,12,21H,10-11,13H2,1-3H3,(H,25,27)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate is sourced from PubChem (CID 58461526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).