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

C38H34N2O6 — CID 101223061

IUPACdipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cccc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C38H34N2O6/c1-23(2)45-35(41)33-34(36(42)46-24(3)4)39-21-20-25-12-5-8-17-30(25)38(39,26-13-11-14-27(22-26)40(43)44)37(33)31-18-9-6-15-28(31)29-16-7-10-19-32(29)37/h5-19,22-24H,20-21H2,1-4H3
InChIKeyPLZRQJLUINAACW-UHFFFAOYSA-N
MW614.70 g/mol
LogP6.83
Rot. Bonds6

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

dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101223061) has the molecular formula C38H34N2O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101223061
Molecular FormulaC38H34N2O6
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC Namedipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2(c3ccccc3-c3ccccc32)C2(c3cccc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C38H34N2O6/c1-23(2)45-35(41)33-34(36(42)46-24(3)4)39-21-20-25-12-5-8-17-30(25)38(39,26-13-11-14-27(22-26)40(43)44)37(33)31-18-9-6-15-28(31)29-16-7-10-19-32(29)37/h5-19,22-24H,20-21H2,1-4H3
InChIKeyPLZRQJLUINAACW-UHFFFAOYSA-N
XLogP6.83
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 5-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
CID 139246044
dipropan-2-yl 5-[(E)-2-(3-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
CID 139246045
dipropan-2-yl 5-[(E)-2-(4-nitrophenyl)ethenyl]spiro[3aH-pyrrolo[1,2-a]quinoline-3,9'-fluorene]-1,2-dicarboxylate
CID 139246046
Dipropan-2-yl 10b-(2-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223066
Dipropan-2-yl 10b-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223069
Dipropan-2-yl 10b-(4-fluorophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223071
Dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 15530072
Dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101140671
Dimethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101140679
Diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101140680
Dimethyl 2',7'-dibromo-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101140681
Diethyl 2',7'-dichloro-10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101140682

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101223061) is dipropan-2-yl 10b-(3-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-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 10b-(3-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(c3cccc([N+](=O)[O-])c3)c3ccccc3CCN12.
What is the InChIKey of dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is PLZRQJLUINAACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O6/c1-23(2)45-35(41)33-34(36(42)46-24(3)4)39-21-20-25-12-5-8-17-30(25)38(39,26-13-11-14-27(22-26)40(43)44)37(33)31-18-9-6-15-28(31)29-16-7-10-19-32(29)37/h5-19,22-24H,20-21H2,1-4H3.
What are the key properties of dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dipropan-2-yl 10b-(3-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-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101223061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).