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

C31H31N5O4 — CID 56981730

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

3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (PubChem CID 56981730) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• PubChem CID: 56981730
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• SMILES: CC(=O)N1CCc2cc(/N=C(\c3ccc(CN4CCCC4)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)ccc2C1
• InChI: InChI=1S/C31H31N5O4/c1-20(37)35-15-12-23-16-25(9-8-24(23)19-35)32-30(22-6-4-21(5-7-22)18-34-13-2-3-14-34)29-27-17-26(36(39)40)10-11-28(27)33-31(29)38/h4-11,16-17,29H,2-3,12-15,18-19H2,1H3,(H,33,38)/b32-30+
• InChIKey: DLSOTPCLJYIYAU-NHQGMKOOSA-N
• XLogP: 4.95
• TPSA: 108.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.95
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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (CID 56981730) is 3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is CC(=O)N1CCc2cc(/N=C(\c3ccc(CN4CCCC4)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-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The InChIKey is DLSOTPCLJYIYAU-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-20(37)35-15-12-23-16-25(9-8-24(23)19-35)32-30(22-6-4-21(5-7-22)18-34-13-2-3-14-34)29-27-17-26(36(39)40)10-11-28(27)33-31(29)38/h4-11,16-17,29H,2-3,12-15,18-19H2,1H3,(H,33,38)/b32-30+.

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

3-[N-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-C-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 537.62 g/mol, XLogP of 4.95, 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-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 56981730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).