N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide

C21H23N5O5S — CID 23645161

IUPACN-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O
InChIInChI=1S/C21H23N5O5S/c1-11-17-18(21(28)26(20(17)27)19-12(2)24-25(4)13(19)3)15-10-14(6-7-16(15)23-11)32(29,30)22-8-9-31-5/h6-7,10,22H,8-9H2,1-5H3
InChIKeyVDQMQMRHYSDLAH-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.62
Rot. Bonds6

About N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide

N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide (PubChem CID 23645161) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide
PubChem CID23645161
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O
InChIInChI=1S/C21H23N5O5S/c1-11-17-18(21(28)26(20(17)27)19-12(2)24-25(4)13(19)3)15-10-14(6-7-16(15)23-11)32(29,30)22-8-9-31-5/h6-7,10,22H,8-9H2,1-5H3
InChIKeyVDQMQMRHYSDLAH-UHFFFAOYSA-N
XLogP1.62
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide (CID 23645161) is N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide is COCCNS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O.
What is the InChIKey of N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide?
The InChIKey is VDQMQMRHYSDLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-11-17-18(21(28)26(20(17)27)19-12(2)24-25(4)13(19)3)15-10-14(6-7-16(15)23-11)32(29,30)22-8-9-31-5/h6-7,10,22H,8-9H2,1-5H3.
What are the key properties of N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide?
N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide has a molecular weight of 457.51 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonamide is sourced from PubChem (CID 23645161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).