4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C32H34N6O4 — CID 143817828

About 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 143817828) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 143817828
• Molecular Formula: C32H34N6O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.26
• IUPAC Name: 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: C=C(/C=C(C(=N/C)/NC1CCc2c1ccc(C(=O)O)c2C)\n1nccc1C)C(=C)NCc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C32H34N6O4/c1-18(21(4)34-16-22-6-11-29-27(15-22)36-30(39)17-42-29)14-28(38-19(2)12-13-35-38)31(33-5)37-26-10-9-23-20(3)24(32(40)41)7-8-25(23)26/h6-8,11-15,26,34H,1,4,9-10,16-17H2,2-3,5H3,(H,33,37)(H,36,39)(H,40,41)/b28-14-
• InChIKey: CJFRVYQGPITVRV-MUXKCCDJSA-N
• XLogP: 4.54
• TPSA: 129.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 143817828) is 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is C=C(/C=C(C(=N/C)/NC1CCc2c1ccc(C(=O)O)c2C)\n1nccc1C)C(=C)NCc1ccc2c(c1)NC(=O)CO2.

What is the InChIKey of 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is CJFRVYQGPITVRV-MUXKCCDJSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-18(21(4)34-16-22-6-11-29-27(15-22)36-30(39)17-42-29)14-28(38-19(2)12-13-35-38)31(33-5)37-26-10-9-23-20(3)24(32(40)41)7-8-25(23)26/h6-8,11-15,26,34H,1,4,9-10,16-17H2,2-3,5H3,(H,33,37)(H,36,39)(H,40,41)/b28-14-.

What are the key properties of 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 566.66 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[[N-methyl-C-[(1Z)-3-methylidene-1-(5-methylpyrazol-1-yl)-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]penta-1,4-dienyl]carbonimidoyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 143817828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).