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

C42H42N4O8 — CID 140898310

IUPAC2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=C1C=CC(=O)N1CC1CC2C3CC(Cn4c(=O)c5cc6c(=O)n(CC7CC8C9CC(CN%10C(=O)C=CC%10=O)C(C9)C8C7)c(=O)c6cc5c4=O)C(C3)C2C1
InChIInChI=1S/C42H42N4O8/c47-35-1-2-36(48)43(35)15-19-5-25-22-10-24(28(12-22)29(25)7-19)18-46-41(53)33-13-31-32(14-34(33)42(46)54)40(52)45(39(31)51)16-20-6-26-21-9-23(27(11-21)30(26)8-20)17-44-37(49)3-4-38(44)50/h1-4,13-14,19-30H,5-12,15-18H2
InChIKeyYKYNWWIAAABGAQ-UHFFFAOYSA-N
MW730.82 g/mol
LogP2.36
Rot. Bonds8

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

2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 140898310) has the molecular formula C42H42N4O8 and a molecular weight of 730.82 g/mol. Its IUPAC name is 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID140898310
Molecular FormulaC42H42N4O8
Molecular Weight730.82 g/mol
Exact Mass730.30
IUPAC Name2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=C1C=CC(=O)N1CC1CC2C3CC(Cn4c(=O)c5cc6c(=O)n(CC7CC8C9CC(CN%10C(=O)C=CC%10=O)C(C9)C8C7)c(=O)c6cc5c4=O)C(C3)C2C1
InChIInChI=1S/C42H42N4O8/c47-35-1-2-36(48)43(35)15-19-5-25-22-10-24(28(12-22)29(25)7-19)18-46-41(53)33-13-31-32(14-34(33)42(46)54)40(52)45(39(31)51)16-20-6-26-21-9-23(27(11-21)30(26)8-20)17-44-37(49)3-4-38(44)50/h1-4,13-14,19-30H,5-12,15-18H2
InChIKeyYKYNWWIAAABGAQ-UHFFFAOYSA-N
XLogP2.36
TPSA152.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.82
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[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-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 140898310) is 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=C1C=CC(=O)N1CC1CC2C3CC(Cn4c(=O)c5cc6c(=O)n(CC7CC8C9CC(CN%10C(=O)C=CC%10=O)C(C9)C8C7)c(=O)c6cc5c4=O)C(C3)C2C1.
What is the InChIKey of 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is YKYNWWIAAABGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O8/c47-35-1-2-36(48)43(35)15-19-5-25-22-10-24(28(12-22)29(25)7-19)18-46-41(53)33-13-31-32(14-34(33)42(46)54)40(52)45(39(31)51)16-20-6-26-21-9-23(27(11-21)30(26)8-20)17-44-37(49)3-4-38(44)50/h1-4,13-14,19-30H,5-12,15-18H2.
What are the key properties of 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 730.82 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[[8-[(2,5-dioxopyrrol-1-yl)methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 140898310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).