pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate

C25H19N3O5 — CID 11293623

IUPACpyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
SMILESO=C(OCc1ccncc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O5/c29-24-17-3-1-2-4-19(17)27-22-18(24)12-28(25(30)31-13-15-7-9-26-10-8-15)23(22)16-5-6-20-21(11-16)33-14-32-20/h1-11,23H,12-14H2,(H,27,29)/t23-/m0/s1
InChIKeyLIXPPXSXJKCWIR-QHCPKHFHSA-N
MW441.44 g/mol
LogP3.89
Rot. Bonds3

About pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate

pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate (PubChem CID 11293623) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
PubChem CID11293623
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Namepyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
SMILESO=C(OCc1ccncc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O5/c29-24-17-3-1-2-4-19(17)27-22-18(24)12-28(25(30)31-13-15-7-9-26-10-8-15)23(22)16-5-6-20-21(11-16)33-14-32-20/h1-11,23H,12-14H2,(H,27,29)/t23-/m0/s1
InChIKeyLIXPPXSXJKCWIR-QHCPKHFHSA-N
XLogP3.89
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
The IUPAC name of pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate (CID 11293623) is pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate is O=C(OCc1ccncc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
The InChIKey is LIXPPXSXJKCWIR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19N3O5/c29-24-17-3-1-2-4-19(17)27-22-18(24)12-28(25(30)31-13-15-7-9-26-10-8-15)23(22)16-5-6-20-21(11-16)33-14-32-20/h1-11,23H,12-14H2,(H,27,29)/t23-/m0/s1.
What are the key properties of pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate?
pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate has a molecular weight of 441.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl (3S)-3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate is sourced from PubChem (CID 11293623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).