N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide

C19H18N4O4S — CID 91564522

IUPACN-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccccn1)C2
InChIInChI=1S/C19H18N4O4S/c1-2-28(26,27)22-16-13-7-5-9-21-17(13)18(24)15-14(16)11-23(19(15)25)10-12-6-3-4-8-20-12/h3-9,22,24H,2,10-11H2,1H3
InChIKeyYZQBRCODTALMPP-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.25
Rot. Bonds5

About N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide

N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide (PubChem CID 91564522) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide
PubChem CID91564522
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccccn1)C2
InChIInChI=1S/C19H18N4O4S/c1-2-28(26,27)22-16-13-7-5-9-21-17(13)18(24)15-14(16)11-23(19(15)25)10-12-6-3-4-8-20-12/h3-9,22,24H,2,10-11H2,1H3
InChIKeyYZQBRCODTALMPP-UHFFFAOYSA-N
XLogP2.25
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide?
The IUPAC name of N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide (CID 91564522) is N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide.
What is the SMILES notation for N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide?
The canonical SMILES for N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide is CCS(=O)(=O)Nc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccccn1)C2.
What is the InChIKey of N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide?
The InChIKey is YZQBRCODTALMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-2-28(26,27)22-16-13-7-5-9-21-17(13)18(24)15-14(16)11-23(19(15)25)10-12-6-3-4-8-20-12/h3-9,22,24H,2,10-11H2,1H3.
What are the key properties of N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide?
N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-hydroxy-8-oxo-7-(pyridin-2-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-5-yl]ethanesulfonamide is sourced from PubChem (CID 91564522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).