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

C38H35NO4 — CID 15530072

IUPACdipropan-2-yl 10b-phenylspiro[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(c3ccccc3)c3ccccc3CCN12
InChIInChI=1S/C38H35NO4/c1-24(2)42-35(40)33-34(36(41)43-25(3)4)39-23-22-26-14-8-11-19-30(26)38(39,27-15-6-5-7-16-27)37(33)31-20-12-9-17-28(31)29-18-10-13-21-32(29)37/h5-21,24-25H,22-23H2,1-4H3
InChIKeyUECSSVBWPNITHA-UHFFFAOYSA-N
MW569.70 g/mol
LogP6.93
Rot. Bonds5

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

dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 15530072) has the molecular formula C38H35NO4 and a molecular weight of 569.70 g/mol. Its IUPAC name is dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID15530072
Molecular FormulaC38H35NO4
Molecular Weight569.70 g/mol
Exact Mass569.26
IUPAC Namedipropan-2-yl 10b-phenylspiro[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(c3ccccc3)c3ccccc3CCN12
InChIInChI=1S/C38H35NO4/c1-24(2)42-35(40)33-34(36(41)43-25(3)4)39-23-22-26-14-8-11-19-30(26)38(39,27-15-6-5-7-16-27)37(33)31-20-12-9-17-28(31)29-18-10-13-21-32(29)37/h5-21,24-25H,22-23H2,1-4H3
InChIKeyUECSSVBWPNITHA-UHFFFAOYSA-N
XLogP6.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 12743911
dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651154
diethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651155
dimethyl (2R,3R)-3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 139092039
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
dimethyl 5-[3-(2-methylprop-2-enoyloxy)propyl]spiro[8aH-indolizine-1,9'-fluorene]-2,3-dicarboxylate
CID 15204805
Dicyclohexyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101140671
Dipropan-2-yl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101140683
Dipropan-2-yl 10b-(2-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223060
Dipropan-2-yl 10b-(3-nitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 101223061

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 15530072) is dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 10b-phenylspiro[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)c3ccccc3CCN12.
What is the InChIKey of dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is UECSSVBWPNITHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35NO4/c1-24(2)42-35(40)33-34(36(41)43-25(3)4)39-23-22-26-14-8-11-19-30(26)38(39,27-15-6-5-7-16-27)37(33)31-20-12-9-17-28(31)29-18-10-13-21-32(29)37/h5-21,24-25H,22-23H2,1-4H3.
What are the key properties of dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 569.70 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 10b-phenylspiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 15530072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).