1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide

C22H30N4O6 — CID 166234532

IUPAC1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
SMILESCN1C(=O)CC(CNC(=O)C23CCC(C(=O)NCC4CC(=O)N(C)C4=O)(CC2)CC3)C1=O
InChIInChI=1S/C22H30N4O6/c1-25-15(27)9-13(17(25)29)11-23-19(31)21-3-6-22(7-4-21,8-5-21)20(32)24-12-14-10-16(28)26(2)18(14)30/h13-14H,3-12H2,1-2H3,(H,23,31)(H,24,32)
InChIKeyKEGHXOOFVDKMHX-UHFFFAOYSA-N
MW446.50 g/mol
LogP-0.43
Rot. Bonds6

About 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide

1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide (PubChem CID 166234532) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
PubChem CID166234532
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
SMILESCN1C(=O)CC(CNC(=O)C23CCC(C(=O)NCC4CC(=O)N(C)C4=O)(CC2)CC3)C1=O
InChIInChI=1S/C22H30N4O6/c1-25-15(27)9-13(17(25)29)11-23-19(31)21-3-6-22(7-4-21,8-5-21)20(32)24-12-14-10-16(28)26(2)18(14)30/h13-14H,3-12H2,1-2H3,(H,23,31)(H,24,32)
InChIKeyKEGHXOOFVDKMHX-UHFFFAOYSA-N
XLogP-0.43
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide (CID 166234532) is 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide is CN1C(=O)CC(CNC(=O)C23CCC(C(=O)NCC4CC(=O)N(C)C4=O)(CC2)CC3)C1=O.
What is the InChIKey of 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide?
The InChIKey is KEGHXOOFVDKMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-25-15(27)9-13(17(25)29)11-23-19(31)21-3-6-22(7-4-21,8-5-21)20(32)24-12-14-10-16(28)26(2)18(14)30/h13-14H,3-12H2,1-2H3,(H,23,31)(H,24,32).
What are the key properties of 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide?
1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide has a molecular weight of 446.50 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(1-methyl-2,5-dioxopyrrolidin-3-yl)methyl]bicyclo[2.2.2]octane-1,4-dicarboxamide is sourced from PubChem (CID 166234532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).