N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide

C30H23N3O7S — CID 10030897

IUPACN-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C30H23N3O7S/c1-41(36,37)32-19-9-6-17(7-10-19)23-12-13-25(40-23)30(35)33-15-21-27(31-22-5-3-2-4-20(22)29(21)34)28(33)18-8-11-24-26(14-18)39-16-38-24/h2-14,28,32H,15-16H2,1H3,(H,31,34)
InChIKeyPHHZIJWFNAUADE-UHFFFAOYSA-N
MW569.60 g/mol
LogP4.63
Rot. Bonds5

About N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide

N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide (PubChem CID 10030897) has the molecular formula C30H23N3O7S and a molecular weight of 569.60 g/mol. Its IUPAC name is N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide
PubChem CID10030897
Molecular FormulaC30H23N3O7S
Molecular Weight569.60 g/mol
Exact Mass569.13
IUPAC NameN-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C30H23N3O7S/c1-41(36,37)32-19-9-6-17(7-10-19)23-12-13-25(40-23)30(35)33-15-21-27(31-22-5-3-2-4-20(22)29(21)34)28(33)18-8-11-24-26(14-18)39-16-38-24/h2-14,28,32H,15-16H2,1H3,(H,31,34)
InChIKeyPHHZIJWFNAUADE-UHFFFAOYSA-N
XLogP4.63
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-2-[5-(4-nitro-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10994934
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11039211
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzoic acid methyl ester
CID 11092703
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxy-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145432
3-Benzo[1,3]dioxol-5-yl-2-(6-hydroxy-benzofuran-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11812647
3-Benzo[1,3]dioxol-5-yl-2-[5-(3-trifluoromethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 12993027
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10145438
3-Benzo[1,3]dioxol-5-yl-2-[5-(3-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10929261
3-Benzo[1,3]dioxol-5-yl-2-(5-thiophen-3-yl-furan-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10939795
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145600
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzoic acid
CID 10951441
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzaldehyde
CID 10983963

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide (CID 10030897) is N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide?
The InChIKey is PHHZIJWFNAUADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O7S/c1-41(36,37)32-19-9-6-17(7-10-19)23-12-13-25(40-23)30(35)33-15-21-27(31-22-5-3-2-4-20(22)29(21)34)28(33)18-8-11-24-26(14-18)39-16-38-24/h2-14,28,32H,15-16H2,1H3,(H,31,34).
What are the key properties of N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide?
N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide has a molecular weight of 569.60 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 10030897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).