dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

C38H34N2O6 — CID 101223060

About dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101223060) has the molecular formula C38H34N2O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
• PubChem CID: 101223060
• Molecular Formula: C38H34N2O6
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.24
• IUPAC Name: dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
• SMILES: CC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3ccccc3[N+](=O)[O-])c3ccccc3CCN12
• InChI: InChI=1S/C38H34N2O6/c1-23(2)45-35(41)33-34(36(42)46-24(3)4)39-22-21-25-13-5-8-16-28(25)38(39,31-19-11-12-20-32(31)40(43)44)37(33)29-17-9-6-14-26(29)27-15-7-10-18-30(27)37/h5-20,23-24H,21-22H2,1-4H3
• InChIKey: DOQNSNVFUWMWFC-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?

The IUPAC name of dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101223060) is dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

What is the SMILES notation for dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?

The canonical SMILES for dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is CC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3ccccc3[N+](=O)[O-])c3ccccc3CCN12.

What is the InChIKey of dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?

The InChIKey is DOQNSNVFUWMWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O6/c1-23(2)45-35(41)33-34(36(42)46-24(3)4)39-22-21-25-13-5-8-16-28(25)38(39,31-19-11-12-20-32(31)40(43)44)37(33)29-17-9-6-14-26(29)27-15-7-10-18-30(27)37/h5-20,23-24H,21-22H2,1-4H3.

What are the key properties of dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?

dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 614.70 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101223060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).