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

C25H19N3O5 — CID 69302969

IUPAC3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid
SMILESO=C(O)N1C(Cc2ccncc2)c2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O5/c29-24-16-3-1-2-4-17(16)27-22-21(24)18(11-14-7-9-26-10-8-14)28(25(30)31)23(22)15-5-6-19-20(12-15)33-13-32-19/h1-10,12,18,23H,11,13H2,(H,27,29)(H,30,31)
InChIKeyUUDHVIIFFCQRJJ-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.02
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid (PubChem CID 69302969) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid
PubChem CID69302969
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid
SMILESO=C(O)N1C(Cc2ccncc2)c2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O5/c29-24-16-3-1-2-4-17(16)27-22-21(24)18(11-14-7-9-26-10-8-14)28(25(30)31)23(22)15-5-6-19-20(12-15)33-13-32-19/h1-10,12,18,23H,11,13H2,(H,27,29)(H,30,31)
InChIKeyUUDHVIIFFCQRJJ-UHFFFAOYSA-N
XLogP4.02
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11025421
3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 12993030
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11351932
methyl 1-(1,3-benzodioxol-5-yl)-2-(3-chloropropanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 165429003
(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 175015002
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide
CID 87891552
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 155239878
1-[(1S,3R)-1-(1,3-benzodioxol-5-yl)-3-(morpholine-4-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 168895281
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 10226867
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid (CID 69302969) is 3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid is O=C(O)N1C(Cc2ccncc2)c2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid?
The InChIKey is UUDHVIIFFCQRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c29-24-16-3-1-2-4-17(16)27-22-21(24)18(11-14-7-9-26-10-8-14)28(25(30)31)23(22)15-5-6-19-20(12-15)33-13-32-19/h1-10,12,18,23H,11,13H2,(H,27,29)(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid has a molecular weight of 441.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid is sourced from PubChem (CID 69302969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).