2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C45H41N5O10 — CID 170062268

IUPAC2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCn1c(=O)c2cc3c(=O)n(CC4CC5C6CC(Cn7c(=O)c8cc9c(=O)n(CC%10CCCCC%10CN%10C(=O)C=CC%10=O)c(=O)c9cc8c7=O)C(C6)C5C4)c(=O)c3cc2c1=O
InChIInChI=1S/C45H41N5O10/c1-46-38(53)28-12-30-31(13-29(28)39(46)54)41(56)48(40(30)55)16-20-8-25-23-10-24(26(11-23)27(25)9-20)19-50-44(59)34-14-32-33(15-35(34)45(50)60)43(58)49(42(32)57)18-22-5-3-2-4-21(22)17-47-36(51)6-7-37(47)52/h6-7,12-15,20-27H,2-5,8-11,16-19H2,1H3
InChIKeyNPQWUDQTEMKZJM-UHFFFAOYSA-N
MW811.85 g/mol
LogP1.41
Rot. Bonds8

About 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 170062268) has the molecular formula C45H41N5O10 and a molecular weight of 811.85 g/mol. Its IUPAC name is 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID170062268
Molecular FormulaC45H41N5O10
Molecular Weight811.85 g/mol
Exact Mass811.29
IUPAC Name2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCn1c(=O)c2cc3c(=O)n(CC4CC5C6CC(Cn7c(=O)c8cc9c(=O)n(CC%10CCCCC%10CN%10C(=O)C=CC%10=O)c(=O)c9cc8c7=O)C(C6)C5C4)c(=O)c3cc2c1=O
InChIInChI=1S/C45H41N5O10/c1-46-38(53)28-12-30-31(13-29(28)39(46)54)41(56)48(40(30)55)16-20-8-25-23-10-24(26(11-23)27(25)9-20)19-50-44(59)34-14-32-33(15-35(34)45(50)60)43(58)49(42(32)57)18-22-5-3-2-4-21(22)17-47-36(51)6-7-37(47)52/h6-7,12-15,20-27H,2-5,8-11,16-19H2,1H3
InChIKeyNPQWUDQTEMKZJM-UHFFFAOYSA-N
XLogP1.41
TPSA193.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.85
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 170062268) is 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cn1c(=O)c2cc3c(=O)n(CC4CC5C6CC(Cn7c(=O)c8cc9c(=O)n(CC%10CCCCC%10CN%10C(=O)C=CC%10=O)c(=O)c9cc8c7=O)C(C6)C5C4)c(=O)c3cc2c1=O.
What is the InChIKey of 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is NPQWUDQTEMKZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N5O10/c1-46-38(53)28-12-30-31(13-29(28)39(46)54)41(56)48(40(30)55)16-20-8-25-23-10-24(26(11-23)27(25)9-20)19-50-44(59)34-14-32-33(15-35(34)45(50)60)43(58)49(42(32)57)18-22-5-3-2-4-21(22)17-47-36(51)6-7-37(47)52/h6-7,12-15,20-27H,2-5,8-11,16-19H2,1H3.
What are the key properties of 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 811.85 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[[6-[[2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]methyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 170062268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).