methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate

C28H27N5O6S — CID 23645162

About methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate

methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate (PubChem CID 23645162) has the molecular formula C28H27N5O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate
• PubChem CID: 23645162
• Molecular Formula: C28H27N5O6S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.17
• IUPAC Name: methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O
• InChI: InChI=1S/C28H27N5O6S/c1-15-23-24(27(35)33(26(23)34)25-16(2)30-32(4)17(25)3)20-14-19(11-12-21(20)29-15)40(37,38)31-22(28(36)39-5)13-18-9-7-6-8-10-18/h6-12,14,22,31H,13H2,1-5H3/t22-/m0/s1
• InChIKey: GKYSJQPOFCDKBA-QFIPXVFZSA-N
• XLogP: 2.76
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate (CID 23645162) is methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O.

What is the InChIKey of methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate?

The InChIKey is GKYSJQPOFCDKBA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27N5O6S/c1-15-23-24(27(35)33(26(23)34)25-16(2)30-32(4)17(25)3)20-14-19(11-12-21(20)29-15)40(37,38)31-22(28(36)39-5)13-18-9-7-6-8-10-18/h6-12,14,22,31H,13H2,1-5H3/t22-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate?

methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 561.62 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinolin-8-yl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 23645162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).