2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione

C23H23N5O6S — CID 11684705

IUPAC2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione
SMILESCC(=O)n1nc(C)c(N2C(=O)c3c(C)nc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C2=O)c1C
InChIInChI=1S/C23H23N5O6S/c1-12-19-20(23(31)27(22(19)30)21-13(2)25-28(14(21)3)15(4)29)17-11-16(5-6-18(17)24-12)35(32,33)26-7-9-34-10-8-26/h5-6,11H,7-10H2,1-4H3
InChIKeyNRIJVKJOPDGIFL-UHFFFAOYSA-N
MW497.53 g/mol
LogP1.84
Rot. Bonds3

About 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione

2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione (PubChem CID 11684705) has the molecular formula C23H23N5O6S and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione.

Molecular Properties

Compound Name2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione
PubChem CID11684705
Molecular FormulaC23H23N5O6S
Molecular Weight497.53 g/mol
Exact Mass497.14
IUPAC Name2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione
SMILESCC(=O)n1nc(C)c(N2C(=O)c3c(C)nc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C2=O)c1C
InChIInChI=1S/C23H23N5O6S/c1-12-19-20(23(31)27(22(19)30)21-13(2)25-28(14(21)3)15(4)29)17-11-16(5-6-18(17)24-12)35(32,33)26-7-9-34-10-8-26/h5-6,11H,7-10H2,1-4H3
InChIKeyNRIJVKJOPDGIFL-UHFFFAOYSA-N
XLogP1.84
TPSA131.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(2-methylpropan-2-yl)oxy]-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione
CID 11495745
2-methyl-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 4008920
2-ethyl-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 4646569
6-morpholin-4-ylsulfonylquinoline-3,4-dicarboxylic acid
CID 11682116
6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 2338315
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]morpholine;molecular hydrogen
CID 142983845
2-(3-chlorophenyl)-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 3618004
3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate
CID 2117488
2,6-dimethyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)quinoline-3-carboxamide
CID 55466253
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 847943
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione?
The IUPAC name of 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione (CID 11684705) is 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione.
What is the SMILES notation for 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione?
The canonical SMILES for 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione is CC(=O)n1nc(C)c(N2C(=O)c3c(C)nc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C2=O)c1C.
What is the InChIKey of 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione?
The InChIKey is NRIJVKJOPDGIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6S/c1-12-19-20(23(31)27(22(19)30)21-13(2)25-28(14(21)3)15(4)29)17-11-16(5-6-18(17)24-12)35(32,33)26-7-9-34-10-8-26/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione?
2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione has a molecular weight of 497.53 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-3,5-dimethylpyrazol-4-yl)-4-methyl-8-morpholin-4-ylsulfonylpyrrolo[3,4-c]quinoline-1,3-dione is sourced from PubChem (CID 11684705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).