3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

C31H29N5O5 — CID 57193177

About 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (PubChem CID 57193177) has the molecular formula C31H29N5O5 and a molecular weight of 551.60 g/mol. Its IUPAC name is 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• PubChem CID: 57193177
• Molecular Formula: C31H29N5O5
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.22
• IUPAC Name: 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• SMILES: CC(=O)N1CCc2cc(/N=C(\c3ccc(CN4CCCC4=O)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)ccc2C1
• InChI: InChI=1S/C31H29N5O5/c1-19(37)34-14-12-22-15-24(9-8-23(22)18-34)32-30(21-6-4-20(5-7-21)17-35-13-2-3-28(35)38)29-26-16-25(36(40)41)10-11-27(26)33-31(29)39/h4-11,15-16,29H,2-3,12-14,17-18H2,1H3,(H,33,39)/b32-30+
• InChIKey: FFPQXBHNFPKUPG-NHQGMKOOSA-N
• XLogP: 4.48
• TPSA: 125.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The IUPAC name of 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (CID 57193177) is 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is CC(=O)N1CCc2cc(/N=C(\c3ccc(CN4CCCC4=O)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)ccc2C1.

What is the InChIKey of 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The InChIKey is FFPQXBHNFPKUPG-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H29N5O5/c1-19(37)34-14-12-22-15-24(9-8-23(22)18-34)32-30(21-6-4-20(5-7-21)17-35-13-2-3-28(35)38)29-26-16-25(36(40)41)10-11-27(26)33-31(29)39/h4-11,15-16,29H,2-3,12-14,17-18H2,1H3,(H,33,39)/b32-30+.

What are the key properties of 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 551.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 57193177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).